tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide

C98H111ClF3N23O10 — CID 165058486

IUPACtert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCC(C)(C)OC(=O)n1ncc2ccc(N)cc21.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Cc2ccc3cn[nH]c3c2)ncc1F)N1CCN(C)CC1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Cl)ncc1F)N1CCN(C)CC1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2ccc3cnn(C(=O)OC(C)(C)C)c3c2)ncc1F)N1CCN(C)CC1
InChIInChI=1S/C34H39FN8O4.C30H32FN7O2.C22H25ClFN5O2.C12H15N3O2/c1-34(2,3)47-33(45)43-28-17-22(10-9-21(28)18-37-43)38-32-36-19-26(35)30(40-32)25-12-11-24-23(25)7-6-8-27(24)39-31(44)29(20-46-5)42-15-13-41(4)14-16-42;1-37-10-12-38(13-11-37)27(18-40-2)30(39)34-25-5-3-4-21-22(25)8-9-23(21)29-24(31)17-32-28(35-29)15-19-6-7-20-16-33-36-26(20)14-19;1-28-8-10-29(11-9-28)19(13-31-2)21(30)26-18-5-3-4-14-15(18)6-7-16(14)20-17(24)12-25-22(23)27-20;1-12(2,3)17-11(16)15-10-6-9(13)5-4-8(10)7-14-15/h6-10,12,17-19,29H,11,13-16,20H2,1-5H3,(H,39,44)(H,36,38,40);3-7,9,14,16-17,27H,8,10-13,15,18H2,1-2H3,(H,33,36)(H,34,39);3-5,7,12,19H,6,8-11,13H2,1-2H3,(H,26,30);4-7H,13H2,1-3H3/t29-;27-;19-;/m111./s1
InChIKeyQUWISDUCYQCMIG-WBVJMLBVSA-N
MW1863.56 g/mol
LogP12.81
Rot. Bonds22

About tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide

tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 165058486) has the molecular formula C98H111ClF3N23O10 and a molecular weight of 1863.56 g/mol. Its IUPAC name is tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Nametert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID165058486
Molecular FormulaC98H111ClF3N23O10
Molecular Weight1863.56 g/mol
Exact Mass1861.85
IUPAC Nametert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCC(C)(C)OC(=O)n1ncc2ccc(N)cc21.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Cc2ccc3cn[nH]c3c2)ncc1F)N1CCN(C)CC1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Cl)ncc1F)N1CCN(C)CC1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2ccc3cnn(C(=O)OC(C)(C)C)c3c2)ncc1F)N1CCN(C)CC1
InChIInChI=1S/C34H39FN8O4.C30H32FN7O2.C22H25ClFN5O2.C12H15N3O2/c1-34(2,3)47-33(45)43-28-17-22(10-9-21(28)18-37-43)38-32-36-19-26(35)30(40-32)25-12-11-24-23(25)7-6-8-27(24)39-31(44)29(20-46-5)42-15-13-41(4)14-16-42;1-37-10-12-38(13-11-37)27(18-40-2)30(39)34-25-5-3-4-21-22(25)8-9-23(21)29-24(31)17-32-28(35-29)15-19-6-7-20-16-33-36-26(20)14-19;1-28-8-10-29(11-9-28)19(13-31-2)21(30)26-18-5-3-4-14-15(18)6-7-16(14)20-17(24)12-25-22(23)27-20;1-12(2,3)17-11(16)15-10-6-9(13)5-4-8(10)7-14-15/h6-10,12,17-19,29H,11,13-16,20H2,1-5H3,(H,39,44)(H,36,38,40);3-7,9,14,16-17,27H,8,10-13,15,18H2,1-2H3,(H,33,36)(H,34,39);3-5,7,12,19H,6,8-11,13H2,1-2H3,(H,26,30);4-7H,13H2,1-3H3/t29-;27-;19-;/m111./s1
InChIKeyQUWISDUCYQCMIG-WBVJMLBVSA-N
XLogP12.81
TPSA366.74 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001863.56
LogP ≤ 512.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164987388
(4-amino-6-methyl-2-pyridinyl)methanol;2-bromo-6-methylpyridin-4-amine;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;methyl 4-amino-6-methylpyridine-2-carboxylate
CID 164987387
(2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 155228610
(2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 165051419
methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate
CID 155228725
N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164817651
N-[3-[5-fluoro-2-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164817632
methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate
CID 155228652
N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164817664
(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 135240546
tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
CID 134566075
(2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine
CID 165104253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 165058486) is tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is CC(C)(C)OC(=O)n1ncc2ccc(N)cc21.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Cc2ccc3cn[nH]c3c2)ncc1F)N1CCN(C)CC1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Cl)ncc1F)N1CCN(C)CC1.COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2ccc3cnn(C(=O)OC(C)(C)C)c3c2)ncc1F)N1CCN(C)CC1.
What is the InChIKey of tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is QUWISDUCYQCMIG-WBVJMLBVSA-N. The full InChI is InChI=1S/C34H39FN8O4.C30H32FN7O2.C22H25ClFN5O2.C12H15N3O2/c1-34(2,3)47-33(45)43-28-17-22(10-9-21(28)18-37-43)38-32-36-19-26(35)30(40-32)25-12-11-24-23(25)7-6-8-27(24)39-31(44)29(20-46-5)42-15-13-41(4)14-16-42;1-37-10-12-38(13-11-37)27(18-40-2)30(39)34-25-5-3-4-21-22(25)8-9-23(21)29-24(31)17-32-28(35-29)15-19-6-7-20-16-33-36-26(20)14-19;1-28-8-10-29(11-9-28)19(13-31-2)21(30)26-18-5-3-4-14-15(18)6-7-16(14)20-17(24)12-25-22(23)27-20;1-12(2,3)17-11(16)15-10-6-9(13)5-4-8(10)7-14-15/h6-10,12,17-19,29H,11,13-16,20H2,1-5H3,(H,39,44)(H,36,38,40);3-7,9,14,16-17,27H,8,10-13,15,18H2,1-2H3,(H,33,36)(H,34,39);3-5,7,12,19H,6,8-11,13H2,1-2H3,(H,26,30);4-7H,13H2,1-3H3/t29-;27-;19-;/m111./s1.
What are the key properties of tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 1863.56 g/mol, XLogP of 12.81, 22 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-aminoindazole-1-carboxylate;tert-butyl 6-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]indazole-1-carboxylate;(2R)-N-[1-(2-chloro-5-fluoropyrimidin-4-yl)-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;(2R)-N-[1-[5-fluoro-2-(1H-indazol-6-ylmethyl)pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 165058486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).