1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C82H99BrClF3N20O5 — CID 167599300

IUPAC1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21.CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(N)CC3)c2n1.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C22H24BrFN4O2.C22H29FN6.C22H27FN4O2.C16H19ClN6O/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24;1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27);6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)/b;;17-12-;
InChIKeyJMVLHERCMQDCEJ-MSYFKPFLSA-N
MW1617.18 g/mol
LogP15.91
Rot. Bonds26

About 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 167599300) has the molecular formula C82H99BrClF3N20O5 and a molecular weight of 1617.18 g/mol. Its IUPAC name is 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID167599300
Molecular FormulaC82H99BrClF3N20O5
Molecular Weight1617.18 g/mol
Exact Mass1614.69
IUPAC Name1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21.CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(N)CC3)c2n1.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C22H24BrFN4O2.C22H29FN6.C22H27FN4O2.C16H19ClN6O/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24;1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27);6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)/b;;17-12-;
InChIKeyJMVLHERCMQDCEJ-MSYFKPFLSA-N
XLogP15.91
TPSA306.28 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms112
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001617.18
LogP ≤ 515.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 167599300) is 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21.CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC(N)CC3)c2n1.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is JMVLHERCMQDCEJ-MSYFKPFLSA-N. The full InChI is InChI=1S/C22H24BrFN4O2.C22H29FN6.C22H27FN4O2.C16H19ClN6O/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24;1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27);6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)/b;;17-12-;.
What are the key properties of 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 1617.18 g/mol, XLogP of 15.91, 26 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 167599300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).