N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine

C131H164N34O5S — CID 160718985

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C2CCNCC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc2[nH]ccc12
InChIInChI=1S/C27H35N7O2S.C27H35N7O.C27H35N7.C26H33N7O.C24H26N6O/c1-20-19-29-27(31-21-6-8-23(9-7-21)34-16-14-33(2)15-17-34)32-26(20)30-22-4-3-5-25(18-22)37(35,36)24-10-12-28-13-11-24;1-19-18-28-26(30-21-9-11-23(12-10-21)34-15-13-33(5)14-16-34)31-24(19)29-22-8-6-7-20(17-22)25(35)32-27(2,3)4;1-20-19-29-27(31-23-6-8-25(9-7-23)34-16-14-33(2)15-17-34)32-26(20)30-24-5-3-4-22(18-24)21-10-12-28-13-11-21;1-18(2)28-25(34)20-6-5-7-22(16-20)29-24-19(3)17-27-26(31-24)30-21-8-10-23(11-9-21)33-14-12-32(4)13-15-33;1-16-15-27-24(30-23(16)29-22-4-2-3-21-20(22)11-14-26-21)28-17-5-7-18(8-6-17)31-19-9-12-25-13-10-19/h3-9,18-19,24,28H,10-17H2,1-2H3,(H2,29,30,31,32);6-12,17-18H,13-16H2,1-5H3,(H,32,35)(H2,28,29,30,31);3-9,18-19,21,28H,10-17H2,1-2H3,(H2,29,30,31,32);5-11,16-18H,12-15H2,1-4H3,(H,28,34)(H2,27,29,30,31);2-8,11,14-15,19,25-26H,9-10,12-13H2,1H3,(H2,27,28,29,30)
InChIKeyRSVSRNADMKFINQ-UHFFFAOYSA-N
MW2327.05 g/mol
LogP21.64
Rot. Bonds32

About N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine

N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 160718985) has the molecular formula C131H164N34O5S and a molecular weight of 2327.05 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID160718985
Molecular FormulaC131H164N34O5S
Molecular Weight2327.05 g/mol
Exact Mass2325.33
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C2CCNCC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc2[nH]ccc12
InChIInChI=1S/C27H35N7O2S.C27H35N7O.C27H35N7.C26H33N7O.C24H26N6O/c1-20-19-29-27(31-21-6-8-23(9-7-21)34-16-14-33(2)15-17-34)32-26(20)30-22-4-3-5-25(18-22)37(35,36)24-10-12-28-13-11-24;1-19-18-28-26(30-21-9-11-23(12-10-21)34-15-13-33(5)14-16-34)31-24(19)29-22-8-6-7-20(17-22)25(35)32-27(2,3)4;1-20-19-29-27(31-23-6-8-25(9-7-23)34-16-14-33(2)15-17-34)32-26(20)30-24-5-3-4-22(18-24)21-10-12-28-13-11-21;1-18(2)28-25(34)20-6-5-7-22(16-20)29-24-19(3)17-27-26(31-24)30-21-8-10-23(11-9-21)33-14-12-32(4)13-15-33;1-16-15-27-24(30-23(16)29-22-4-2-3-21-20(22)11-14-26-21)28-17-5-7-18(8-6-17)31-19-9-12-25-13-10-19/h3-9,18-19,24,28H,10-17H2,1-2H3,(H2,29,30,31,32);6-12,17-18H,13-16H2,1-5H3,(H,32,35)(H2,28,29,30,31);3-9,18-19,21,28H,10-17H2,1-2H3,(H2,29,30,31,32);5-11,16-18H,12-15H2,1-4H3,(H,28,34)(H2,27,29,30,31);2-8,11,14-15,19,25-26H,9-10,12-13H2,1H3,(H2,27,28,29,30)
InChIKeyRSVSRNADMKFINQ-UHFFFAOYSA-N
XLogP21.64
TPSA428.57 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds32
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002327.05
LogP ≤ 521.64
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 160718985) is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C2CCNCC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc2[nH]ccc12.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is RSVSRNADMKFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S.C27H35N7O.C27H35N7.C26H33N7O.C24H26N6O/c1-20-19-29-27(31-21-6-8-23(9-7-21)34-16-14-33(2)15-17-34)32-26(20)30-22-4-3-5-25(18-22)37(35,36)24-10-12-28-13-11-24;1-19-18-28-26(30-21-9-11-23(12-10-21)34-15-13-33(5)14-16-34)31-24(19)29-22-8-6-7-20(17-22)25(35)32-27(2,3)4;1-20-19-29-27(31-23-6-8-25(9-7-23)34-16-14-33(2)15-17-34)32-26(20)30-24-5-3-4-22(18-24)21-10-12-28-13-11-21;1-18(2)28-25(34)20-6-5-7-22(16-20)29-24-19(3)17-27-26(31-24)30-21-8-10-23(11-9-21)33-14-12-32(4)13-15-33;1-16-15-27-24(30-23(16)29-22-4-2-3-21-20(22)11-14-26-21)28-17-5-7-18(8-6-17)31-19-9-12-25-13-10-19/h3-9,18-19,24,28H,10-17H2,1-2H3,(H2,29,30,31,32);6-12,17-18H,13-16H2,1-5H3,(H,32,35)(H2,28,29,30,31);3-9,18-19,21,28H,10-17H2,1-2H3,(H2,29,30,31,32);5-11,16-18H,12-15H2,1-4H3,(H,28,34)(H2,27,29,30,31);2-8,11,14-15,19,25-26H,9-10,12-13H2,1H3,(H2,27,28,29,30).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2327.05 g/mol, XLogP of 21.64, 32 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 160718985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).