tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride

C117H148Cl2F4N32O6 — CID 161206426

IUPACtert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride
SMILESCC.CC(C)(C)OC(=O)N1CCN(Cc2ccc(N)nc2)CC1.CC(C)c1c2cc(-c3nc(Cl)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)ccc2nn1C.Cl
InChIInChI=1S/2C30H37FN8O2.C25H29FN8.C15H14ClFN4.C15H24N4O2.C2H6.ClH/c2*1-19(2)27-22-15-21(8-9-24(22)36-37(27)6)26-23(31)17-33-28(35-26)34-25-10-7-20(16-32-25)18-38-11-13-39(14-12-38)29(40)41-30(3,4)5;1-16(2)24-19-12-18(5-6-21(19)32-33(24)3)23-20(26)14-29-25(31-23)30-22-7-4-17(13-28-22)15-34-10-8-27-9-11-34;1-8(2)14-10-6-9(4-5-12(10)20-21(14)3)13-11(17)7-18-15(16)19-13;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-12-4-5-13(16)17-10-12;1-2;/h2*7-10,15-17,19H,11-14,18H2,1-6H3,(H,32,33,34,35);4-7,12-14,16,27H,8-11,15H2,1-3H3,(H,28,29,30,31);4-8H,1-3H3;4-5,10H,6-9,11H2,1-3H3,(H2,16,17);1-2H3;1H
InChIKeyONLVCPRULZNKPA-UHFFFAOYSA-N
MW2245.59 g/mol
LogP21.92
Rot. Bonds22

About tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride

tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride (PubChem CID 161206426) has the molecular formula C117H148Cl2F4N32O6 and a molecular weight of 2245.59 g/mol. Its IUPAC name is tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride
PubChem CID161206426
Molecular FormulaC117H148Cl2F4N32O6
Molecular Weight2245.59 g/mol
Exact Mass2243.16
IUPAC Nametert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride
SMILESCC.CC(C)(C)OC(=O)N1CCN(Cc2ccc(N)nc2)CC1.CC(C)c1c2cc(-c3nc(Cl)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)ccc2nn1C.Cl
InChIInChI=1S/2C30H37FN8O2.C25H29FN8.C15H14ClFN4.C15H24N4O2.C2H6.ClH/c2*1-19(2)27-22-15-21(8-9-24(22)36-37(27)6)26-23(31)17-33-28(35-26)34-25-10-7-20(16-32-25)18-38-11-13-39(14-12-38)29(40)41-30(3,4)5;1-16(2)24-19-12-18(5-6-21(19)32-33(24)3)23-20(26)14-29-25(31-23)30-22-7-4-17(13-28-22)15-34-10-8-27-9-11-34;1-8(2)14-10-6-9(4-5-12(10)20-21(14)3)13-11(17)7-18-15(16)19-13;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-12-4-5-13(16)17-10-12;1-2;/h2*7-10,15-17,19H,11-14,18H2,1-6H3,(H,32,33,34,35);4-7,12-14,16,27H,8-11,15H2,1-3H3,(H,28,29,30,31);4-8H,1-3H3;4-5,10H,6-9,11H2,1-3H3,(H2,16,17);1-2H3;1H
InChIKeyONLVCPRULZNKPA-UHFFFAOYSA-N
XLogP21.92
TPSA401.68 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002245.59
LogP ≤ 521.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride with MolForge

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Related Compounds

5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 49836426
tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59106038
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177935
tert-butyl (1R,4R)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177941
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177953
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177978
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177990
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-7-yl]-phenyl}-2,5-diaza-bicyclo[2.2.1]-heptane-2-carboxylic acid tert-butyl ester
CID 66877636
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-5-yl]-phenyl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester
CID 66878244
tert-butyl 5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66878337
tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66878338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride?
The IUPAC name of tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride (CID 161206426) is tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride is CC.CC(C)(C)OC(=O)N1CCN(Cc2ccc(N)nc2)CC1.CC(C)c1c2cc(-c3nc(Cl)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)ccc2nn1C.Cl.
What is the InChIKey of tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride?
The InChIKey is ONLVCPRULZNKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H37FN8O2.C25H29FN8.C15H14ClFN4.C15H24N4O2.C2H6.ClH/c2*1-19(2)27-22-15-21(8-9-24(22)36-37(27)6)26-23(31)17-33-28(35-26)34-25-10-7-20(16-32-25)18-38-11-13-39(14-12-38)29(40)41-30(3,4)5;1-16(2)24-19-12-18(5-6-21(19)32-33(24)3)23-20(26)14-29-25(31-23)30-22-7-4-17(13-28-22)15-34-10-8-27-9-11-34;1-8(2)14-10-6-9(4-5-12(10)20-21(14)3)13-11(17)7-18-15(16)19-13;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-12-4-5-13(16)17-10-12;1-2;/h2*7-10,15-17,19H,11-14,18H2,1-6H3,(H,32,33,34,35);4-7,12-14,16,27H,8-11,15H2,1-3H3,(H,28,29,30,31);4-8H,1-3H3;4-5,10H,6-9,11H2,1-3H3,(H2,16,17);1-2H3;1H.
What are the key properties of tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride?
tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride has a molecular weight of 2245.59 g/mol, XLogP of 21.92, 22 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;bis(tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;ethane;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 161206426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).