N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;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

C90H108Cl3FN26O6 — CID 167685515

About N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;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;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 167685515) has the molecular formula C90H108Cl3FN26O6 and a molecular weight of 1775.39 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;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;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: 167685515
• Molecular Formula: C90H108Cl3FN26O6
• Molecular Weight: 1775.39 g/mol
• Exact Mass: 1772.80
• IUPAC Name: N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;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.Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CN)cc3)nc21.NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H45N9O3.C22H30ClN7O2.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;1-28-19-13(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);2-9,11H,10,24H2,1H3,(H,25,26,27);1-9,11H,10,19H2,(H2,20,21,22,23)/t;16-;;/m.0../s1
• InChIKey: WDRFUBIQZVGWBZ-JVNATMDVSA-N
• XLogP: 14.69
• TPSA: 435.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1775.39
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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;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;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 167685515) is N-(2-aminoethyl)-2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]amino]benzamide;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;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;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.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;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 WDRFUBIQZVGWBZ-JVNATMDVSA-N. The full InChI is InChI=1S/C30H45N9O3.C22H30ClN7O2.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;1-28-19-13(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);2-9,11H,10,24H2,1H3,(H,25,26,27);1-9,11H,10,19H2,(H2,20,21,22,23)/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;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;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 1775.39 g/mol, XLogP of 14.69, 30 rotatable bonds, 13 hydrogen bond donors, and 29 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;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 167685515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).