N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

C112H135Cl3F2N30O8 — CID 161167931

About N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (PubChem CID 161167931) has the molecular formula C112H135Cl3F2N30O8 and a molecular weight of 2173.87 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
• PubChem CID: 161167931
• Molecular Formula: C112H135Cl3F2N30O8
• Molecular Weight: 2173.87 g/mol
• Exact Mass: 2171.01
• IUPAC Name: N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
• SMILES: CC(C)[C@H](CO)c1nc(Nc2ccc(C(=O)NCCN)c(Cl)c2)c2ncn(C(C)C)c2n1.COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(CCCN)CC4)nc3nc2NC(=O)NC(C)(C)C)c1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCCN.Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CN)cc3)nc21.NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H45N9O3.C22H30ClN7O2.C22H27FN4O2.C21H17Cl2N5O.C17H16FN5/c1-30(2,3)37-29(40)36-27-25(21-16-23(41-4)19-24(17-21)42-5)18-22-20-33-28(35-26(22)34-27)32-9-7-11-39-14-12-38(13-15-39)10-6-8-31;1-12(2)16(10-31)19-28-20(18-21(29-19)30(11-26-18)13(3)4)27-14-5-6-15(17(23)9-14)22(32)25-8-7-24;1-13-19(12-17-16-11-15(23)7-8-18(16)27-21(17)28)26-14(2)20(13)22(29)25-10-6-4-3-5-9-24;1-28-19-13(9-15(20(28)29)18-16(22)3-2-4-17(18)23)11-25-21(27-19)26-14-7-5-12(10-24)6-8-14;18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h16-20H,6-15,31H2,1-5H3,(H3,32,33,34,35,36,37,40);5-6,9,11-13,16,31H,7-8,10,24H2,1-4H3,(H,25,32)(H,27,28,29);7-8,11-12,26H,3-6,9-10,24H2,1-2H3,(H,25,29)(H,27,28);2-9,11H,10,24H2,1H3,(H,25,26,27);1-9,11H,10,19H2,(H2,20,21,22,23)/b;;17-12-;;/t;16-;;;/m.0.../s1
• InChIKey: UQUKUPZMRGGQHC-LPQFDHJISA-N
• XLogP: 18.20
• TPSA: 535.47 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2173.87
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?

The IUPAC name of N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (CID 161167931) is N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.

What is the SMILES notation for N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?

The canonical SMILES for N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is CC(C)[C@H](CO)c1nc(Nc2ccc(C(=O)NCCN)c(Cl)c2)c2ncn(C(C)C)c2n1.COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(CCCN)CC4)nc3nc2NC(=O)NC(C)(C)C)c1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCCN.Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CN)cc3)nc21.NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1.

What is the InChIKey of N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?

The InChIKey is UQUKUPZMRGGQHC-LPQFDHJISA-N. The full InChI is InChI=1S/C30H45N9O3.C22H30ClN7O2.C22H27FN4O2.C21H17Cl2N5O.C17H16FN5/c1-30(2,3)37-29(40)36-27-25(21-16-23(41-4)19-24(17-21)42-5)18-22-20-33-28(35-26(22)34-27)32-9-7-11-39-14-12-38(13-15-39)10-6-8-31;1-12(2)16(10-31)19-28-20(18-21(29-19)30(11-26-18)13(3)4)27-14-5-6-15(17(23)9-14)22(32)25-8-7-24;1-13-19(12-17-16-11-15(23)7-8-18(16)27-21(17)28)26-14(2)20(13)22(29)25-10-6-4-3-5-9-24;1-28-19-13(9-15(20(28)29)18-16(22)3-2-4-17(18)23)11-25-21(27-19)26-14-7-5-12(10-24)6-8-14;18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h16-20H,6-15,31H2,1-5H3,(H3,32,33,34,35,36,37,40);5-6,9,11-13,16,31H,7-8,10,24H2,1-4H3,(H,25,32)(H,27,28,29);7-8,11-12,26H,3-6,9-10,24H2,1-2H3,(H,25,29)(H,27,28);2-9,11H,10,24H2,1H3,(H,25,26,27);1-9,11H,10,19H2,(H2,20,21,22,23)/b;;17-12-;;/t;16-;;;/m.0.../s1.

What are the key properties of N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?

N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea has a molecular weight of 2173.87 g/mol, XLogP of 18.20, 38 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;N-(6-aminohexyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-[4-(aminomethyl)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;2-N-[4-(aminomethyl)phenyl]-5-fluoro-4-N-phenylpyrimidine-2,4-diamine;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is sourced from PubChem (CID 161167931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).