N-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine

C76H93N17O6S — CID 158283118

IUPACN-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCCCC4)cc3)ncc2C)c1.COc1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1
InChIInChI=1S/C27H35N7O2S.C25H29N5O2.C24H29N5O2/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;1-17-16-26-25(30-24(17)28-21-8-6-7-20(15-21)27-18(2)31)29-19-11-13-23(14-12-19)32-22-9-4-3-5-10-22;1-18-17-25-24(28-23(18)26-20-6-5-7-22(16-20)30-2)27-19-8-10-21(11-9-19)31-15-14-29-12-3-4-13-29/h3-9,18-19,24,28H,10-17H2,1-2H3,(H2,29,30,31,32);6-8,11-16,22H,3-5,9-10H2,1-2H3,(H,27,31)(H2,26,28,29,30);5-11,16-17H,3-4,12-15H2,1-2H3,(H2,25,26,27,28)
InChIKeyGKLFSUYPAQFJKI-UHFFFAOYSA-N
MW1372.76 g/mol
LogP14.25
Rot. Bonds23

About N-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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 158283118) has the molecular formula C76H93N17O6S and a molecular weight of 1372.76 g/mol. Its IUPAC name is N-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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 CID158283118
Molecular FormulaC76H93N17O6S
Molecular Weight1372.76 g/mol
Exact Mass1371.72
IUPAC NameN-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCCCC4)cc3)ncc2C)c1.COc1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1
InChIInChI=1S/C27H35N7O2S.C25H29N5O2.C24H29N5O2/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;1-17-16-26-25(30-24(17)28-21-8-6-7-20(15-21)27-18(2)31)29-19-11-13-23(14-12-19)32-22-9-4-3-5-10-22;1-18-17-25-24(28-23(18)26-20-6-5-7-22(16-20)30-2)27-19-8-10-21(11-9-19)31-15-14-29-12-3-4-13-29/h3-9,18-19,24,28H,10-17H2,1-2H3,(H2,29,30,31,32);6-8,11-16,22H,3-5,9-10H2,1-2H3,(H,27,31)(H2,26,28,29,30);5-11,16-17H,3-4,12-15H2,1-2H3,(H2,25,26,27,28)
InChIKeyGKLFSUYPAQFJKI-UHFFFAOYSA-N
XLogP14.25
TPSA262.20 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001372.76
LogP ≤ 514.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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 158283118) is N-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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 CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCCCC4)cc3)ncc2C)c1.COc1cccc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.
What is the InChIKey of N-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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 GKLFSUYPAQFJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S.C25H29N5O2.C24H29N5O2/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;1-17-16-26-25(30-24(17)28-21-8-6-7-20(15-21)27-18(2)31)29-19-11-13-23(14-12-19)32-22-9-4-3-5-10-22;1-18-17-25-24(28-23(18)26-20-6-5-7-22(16-20)30-2)27-19-8-10-21(11-9-19)31-15-14-29-12-3-4-13-29/h3-9,18-19,24,28H,10-17H2,1-2H3,(H2,29,30,31,32);6-8,11-16,22H,3-5,9-10H2,1-2H3,(H,27,31)(H2,26,28,29,30);5-11,16-17H,3-4,12-15H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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 1372.76 g/mol, XLogP of 14.25, 23 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-cyclohexyloxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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 158283118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).