4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

C116H139Cl3F2N26O8 — CID 158479038

IUPAC4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
SMILESCC(C)[C@H](CO)c1nc(Cc2ccc(C(=O)CCCN)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)Cc3ccc(F)cc32)c(C)c1C(=O)CCCCCCCN.Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CN)cc3)nc21.NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C30H45N9O3.C24H32ClN5O2.C24H29FN2O2.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;1-14(2)18(12-31)23-28-20(22-24(29-23)30(13-27-22)15(3)4)11-16-7-8-17(19(25)10-16)21(32)6-5-9-26;1-15-21(14-20-19-13-18(25)10-9-17(19)12-23(20)29)27-16(2)24(15)22(28)8-6-4-3-5-7-11-26;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);7-8,10,13-15,18,31H,5-6,9,11-12,26H2,1-4H3;9-10,13-14,27H,3-8,11-12,26H2,1-2H3;2-9,11H,10,24H2,1H3,(H,25,26,27);1-9,11H,10,19H2,(H2,20,21,22,23)/b;;20-14-;;/t;18-;;;/m.0.../s1
InChIKeyHHHGGGSPSHSODT-BDAXSIPSSA-N
MW2169.92 g/mol
LogP20.69
Rot. Bonds40

About 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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 158479038) has the molecular formula C116H139Cl3F2N26O8 and a molecular weight of 2169.92 g/mol. Its IUPAC name is 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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 Name4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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 CID158479038
Molecular FormulaC116H139Cl3F2N26O8
Molecular Weight2169.92 g/mol
Exact Mass2167.03
IUPAC Name4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
SMILESCC(C)[C@H](CO)c1nc(Cc2ccc(C(=O)CCCN)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)Cc3ccc(F)cc32)c(C)c1C(=O)CCCCCCCN.Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CN)cc3)nc21.NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C30H45N9O3.C24H32ClN5O2.C24H29FN2O2.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;1-14(2)18(12-31)23-28-20(22-24(29-23)30(13-27-22)15(3)4)11-16-7-8-17(19(25)10-16)21(32)6-5-9-26;1-15-21(14-20-19-13-18(25)10-9-17(19)12-23(20)29)27-16(2)24(15)22(28)8-6-4-3-5-7-11-26;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);7-8,10,13-15,18,31H,5-6,9,11-12,26H2,1-4H3;9-10,13-14,27H,3-8,11-12,26H2,1-2H3;2-9,11H,10,24H2,1H3,(H,25,26,27);1-9,11H,10,19H2,(H2,20,21,22,23)/b;;20-14-;;/t;18-;;;/m.0.../s1
InChIKeyHHHGGGSPSHSODT-BDAXSIPSSA-N
XLogP20.69
TPSA487.35 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds40
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002169.92
LogP ≤ 520.69
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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 158479038) is 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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(Cc2ccc(C(=O)CCCN)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)Cc3ccc(F)cc32)c(C)c1C(=O)CCCCCCCN.Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CN)cc3)nc21.NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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 HHHGGGSPSHSODT-BDAXSIPSSA-N. The full InChI is InChI=1S/C30H45N9O3.C24H32ClN5O2.C24H29FN2O2.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;1-14(2)18(12-31)23-28-20(22-24(29-23)30(13-27-22)15(3)4)11-16-7-8-17(19(25)10-16)21(32)6-5-9-26;1-15-21(14-20-19-13-18(25)10-9-17(19)12-23(20)29)27-16(2)24(15)22(28)8-6-4-3-5-7-11-26;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);7-8,10,13-15,18,31H,5-6,9,11-12,26H2,1-4H3;9-10,13-14,27H,3-8,11-12,26H2,1-2H3;2-9,11H,10,24H2,1H3,(H,25,26,27);1-9,11H,10,19H2,(H2,20,21,22,23)/b;;20-14-;;/t;18-;;;/m.0.../s1.
What are the key properties of 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;1-[2-[3-[4-(3-aminopropyl)piperazin-1-yl]propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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 2169.92 g/mol, XLogP of 20.69, 40 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-chloro-4-[[2-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-propan-2-ylpurin-6-yl]methyl]phenyl]butan-1-one;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;(3Z)-3-[[4-(8-aminooctanoyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-inden-2-one;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 158479038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).