N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol

C181H209F7N56O2 — CID 158313100

IUPACN-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(CCN)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(CCO)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCNC(CO)C5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5C[C@@H]6C[C@H]5CN6)cn4)ncc3F)ccc2nn1C.CCNC1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)C1.[C-]#[N+]CCN1CCC(c2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C28H31FN8.C26H32FN9.C26H31FN8O.C26H31FN8.C25H29FN8O.C25H27FN8.C25H28FN7/c1-18(2)27-22-15-20(5-7-24(22)35-36(27)4)26-23(29)17-32-28(34-26)33-25-8-6-21(16-31-25)19-9-12-37(13-10-19)14-11-30-3;1-17(2)25-20-14-18(4-6-22(20)33-34(25)3)24-21(27)16-30-26(32-24)31-23-7-5-19(15-29-23)36-12-10-35(9-8-28)11-13-36;1-17(2)25-20-14-18(4-6-22(20)32-33(25)3)24-21(27)16-29-26(31-24)30-23-7-5-19(15-28-23)35-10-8-34(9-11-35)12-13-36;1-5-28-18-10-11-35(15-18)19-7-9-23(29-13-19)31-26-30-14-21(27)24(32-26)17-6-8-22-20(12-17)25(16(2)3)34(4)33-22;1-15(2)24-19-10-16(4-6-21(19)32-33(24)3)23-20(26)12-29-25(31-23)30-22-7-5-18(11-28-22)34-9-8-27-17(13-34)14-35;1-14(2)24-19-8-15(4-6-21(19)32-33(24)3)23-20(26)12-29-25(31-23)30-22-7-5-17(10-28-22)34-13-16-9-18(34)11-27-16;1-15(2)24-19-12-17(4-6-21(19)32-33(24)3)23-20(26)14-29-25(31-23)30-22-7-5-18(13-28-22)16-8-10-27-11-9-16/h5-8,15-19H,9-14H2,1-2,4H3,(H,31,32,33,34);4-7,14-17H,8-13,28H2,1-3H3,(H,29,30,31,32);4-7,14-17,36H,8-13H2,1-3H3,(H,28,29,30,31);6-9,12-14,16,18,28H,5,10-11,15H2,1-4H3,(H,29,30,31,32);4-7,10-12,15,17,27,35H,8-9,13-14H2,1-3H3,(H,28,29,30,31);4-8,10,12,14,16,18,27H,9,11,13H2,1-3H3,(H,28,29,30,31);4-7,12-16,27H,8-11H2,1-3H3,(H,28,29,30,31)/t;;;;;16-,18-;/m.....0./s1
InChIKeyGNXLXNQGUVWNBU-FYCVTKQBSA-N
MW3334.04 g/mol
LogP29.29
Rot. Bonds44

About N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol

N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol (PubChem CID 158313100) has the molecular formula C181H209F7N56O2 and a molecular weight of 3334.04 g/mol. Its IUPAC name is N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol.

Molecular Properties

Compound NameN-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol
PubChem CID158313100
Molecular FormulaC181H209F7N56O2
Molecular Weight3334.04 g/mol
Exact Mass3331.79
IUPAC NameN-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(CCN)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(CCO)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCNC(CO)C5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5C[C@@H]6C[C@H]5CN6)cn4)ncc3F)ccc2nn1C.CCNC1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)C1.[C-]#[N+]CCN1CCC(c2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C28H31FN8.C26H32FN9.C26H31FN8O.C26H31FN8.C25H29FN8O.C25H27FN8.C25H28FN7/c1-18(2)27-22-15-20(5-7-24(22)35-36(27)4)26-23(29)17-32-28(34-26)33-25-8-6-21(16-31-25)19-9-12-37(13-10-19)14-11-30-3;1-17(2)25-20-14-18(4-6-22(20)33-34(25)3)24-21(27)16-30-26(32-24)31-23-7-5-19(15-29-23)36-12-10-35(9-8-28)11-13-36;1-17(2)25-20-14-18(4-6-22(20)32-33(25)3)24-21(27)16-29-26(31-24)30-23-7-5-19(15-28-23)35-10-8-34(9-11-35)12-13-36;1-5-28-18-10-11-35(15-18)19-7-9-23(29-13-19)31-26-30-14-21(27)24(32-26)17-6-8-22-20(12-17)25(16(2)3)34(4)33-22;1-15(2)24-19-10-16(4-6-21(19)32-33(24)3)23-20(26)12-29-25(31-23)30-22-7-5-18(11-28-22)34-9-8-27-17(13-34)14-35;1-14(2)24-19-8-15(4-6-21(19)32-33(24)3)23-20(26)12-29-25(31-23)30-22-7-5-17(10-28-22)34-13-16-9-18(34)11-27-16;1-15(2)24-19-12-17(4-6-21(19)32-33(24)3)23-20(26)14-29-25(31-23)30-22-7-5-18(13-28-22)16-8-10-27-11-9-16/h5-8,15-19H,9-14H2,1-2,4H3,(H,31,32,33,34);4-7,14-17H,8-13,28H2,1-3H3,(H,29,30,31,32);4-7,14-17,36H,8-13H2,1-3H3,(H,28,29,30,31);6-9,12-14,16,18,28H,5,10-11,15H2,1-4H3,(H,29,30,31,32);4-7,10-12,15,17,27,35H,8-9,13-14H2,1-3H3,(H,28,29,30,31);4-8,10,12,14,16,18,27H,9,11,13H2,1-3H3,(H,28,29,30,31);4-7,12-16,27H,8-11H2,1-3H3,(H,28,29,30,31)/t;;;;;16-,18-;/m.....0./s1
InChIKeyGNXLXNQGUVWNBU-FYCVTKQBSA-N
XLogP29.29
TPSA624.52 Ų
H-Bond Donors14
H-Bond Acceptors57
Rotatable Bonds44
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003334.04
LogP ≤ 529.29
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
CID 154666451
3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid
CID 135202541
N-[(1Z,3E)-5-(4-ethylpiperazin-1-yl)-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
CID 167076398
butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 139350923
5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane
CID 158300256
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 139357206
7-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylquinoxalin-2-amine
CID 166635385
4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 162113533
3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxamide
CID 135202580
N-[5-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
CID 130301055
N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride
CID 159384528
5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
CID 130320295

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol?
The IUPAC name of N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol (CID 158313100) is N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol.
What is the SMILES notation for N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol?
The canonical SMILES for N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol is CC(C)c1c2cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(CCN)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(CCO)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCNC(CO)C5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(N5C[C@@H]6C[C@H]5CN6)cn4)ncc3F)ccc2nn1C.CCNC1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)C1.[C-]#[N+]CCN1CCC(c2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol?
The InChIKey is GNXLXNQGUVWNBU-FYCVTKQBSA-N. The full InChI is InChI=1S/C28H31FN8.C26H32FN9.C26H31FN8O.C26H31FN8.C25H29FN8O.C25H27FN8.C25H28FN7/c1-18(2)27-22-15-20(5-7-24(22)35-36(27)4)26-23(29)17-32-28(34-26)33-25-8-6-21(16-31-25)19-9-12-37(13-10-19)14-11-30-3;1-17(2)25-20-14-18(4-6-22(20)33-34(25)3)24-21(27)16-30-26(32-24)31-23-7-5-19(15-29-23)36-12-10-35(9-8-28)11-13-36;1-17(2)25-20-14-18(4-6-22(20)32-33(25)3)24-21(27)16-29-26(31-24)30-23-7-5-19(15-28-23)35-10-8-34(9-11-35)12-13-36;1-5-28-18-10-11-35(15-18)19-7-9-23(29-13-19)31-26-30-14-21(27)24(32-26)17-6-8-22-20(12-17)25(16(2)3)34(4)33-22;1-15(2)24-19-10-16(4-6-21(19)32-33(24)3)23-20(26)12-29-25(31-23)30-22-7-5-18(11-28-22)34-9-8-27-17(13-34)14-35;1-14(2)24-19-8-15(4-6-21(19)32-33(24)3)23-20(26)12-29-25(31-23)30-22-7-5-17(10-28-22)34-13-16-9-18(34)11-27-16;1-15(2)24-19-12-17(4-6-21(19)32-33(24)3)23-20(26)14-29-25(31-23)30-22-7-5-18(13-28-22)16-8-10-27-11-9-16/h5-8,15-19H,9-14H2,1-2,4H3,(H,31,32,33,34);4-7,14-17H,8-13,28H2,1-3H3,(H,29,30,31,32);4-7,14-17,36H,8-13H2,1-3H3,(H,28,29,30,31);6-9,12-14,16,18,28H,5,10-11,15H2,1-4H3,(H,29,30,31,32);4-7,10-12,15,17,27,35H,8-9,13-14H2,1-3H3,(H,28,29,30,31);4-8,10,12,14,16,18,27H,9,11,13H2,1-3H3,(H,28,29,30,31);4-7,12-16,27H,8-11H2,1-3H3,(H,28,29,30,31)/t;;;;;16-,18-;/m.....0./s1.
What are the key properties of N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol?
N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol has a molecular weight of 3334.04 g/mol, XLogP of 29.29, 44 rotatable bonds, 14 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2-aminoethyl)piperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;N-[5-[3-(ethylamino)pyrrolidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[1-(2-isocyanoethyl)piperidin-4-yl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine;2-[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol;[4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol is sourced from PubChem (CID 158313100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).