2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine

C131H171Cl3FN30O7S2+ — CID 159447057

IUPAC2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine
SMILESC.C.C.C.C.CC(=O)Cc1cccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)c1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4[N+](=O)C4CCCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C27H33ClN7O.C26H31N5O.C25H30ClN7O.C24H28ClFN6O2S.C24H29N5O2S.5CH4/c1-33-14-16-34(17-15-33)19-20-10-12-21(13-11-20)30-27-29-18-23(28)26(32-27)31-24-8-4-5-9-25(24)35(36)22-6-2-3-7-22;1-19-17-27-26(29-25(19)23-6-4-5-22(16-23)15-20(2)32)28-24-9-7-21(8-10-24)18-31-13-11-30(3)12-14-31;1-31(2)24(34)20-6-4-5-7-22(20)29-23-21(26)16-27-25(30-23)28-19-10-8-18(9-11-19)17-33-14-12-32(3)13-15-33;1-30(2)35(33,34)22-14-18(26)6-9-20(22)23-21(25)15-27-24(29-23)28-19-7-4-17(5-8-19)16-32-12-10-31(3)11-13-32;1-18-16-25-24(27-23(18)20-5-4-6-22(15-20)32(3,30)31)26-21-9-7-19(8-10-21)17-29-13-11-28(2)12-14-29;;;;;/h4-5,8-13,18,22H,2-3,6-7,14-17,19H2,1H3,(H2,29,30,31,32);4-10,16-17H,11-15,18H2,1-3H3,(H,27,28,29);4-11,16H,12-15,17H2,1-3H3,(H2,27,28,29,30);4-9,14-15H,10-13,16H2,1-3H3,(H,27,28,29);4-10,15-16H,11-14,17H2,1-3H3,(H,25,26,27);5*1H4/q+1;;;;;;;;;
InChIKeyKQQMMPFUJJAYDH-UHFFFAOYSA-N
MW2467.50 g/mol
LogP24.06
Rot. Bonds35

About 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine

2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 159447057) has the molecular formula C131H171Cl3FN30O7S2+ and a molecular weight of 2467.50 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID159447057
Molecular FormulaC131H171Cl3FN30O7S2+
Molecular Weight2467.50 g/mol
Exact Mass2464.24
IUPAC Name2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine
SMILESC.C.C.C.C.CC(=O)Cc1cccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)c1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4[N+](=O)C4CCCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C27H33ClN7O.C26H31N5O.C25H30ClN7O.C24H28ClFN6O2S.C24H29N5O2S.5CH4/c1-33-14-16-34(17-15-33)19-20-10-12-21(13-11-20)30-27-29-18-23(28)26(32-27)31-24-8-4-5-9-25(24)35(36)22-6-2-3-7-22;1-19-17-27-26(29-25(19)23-6-4-5-22(16-23)15-20(2)32)28-24-9-7-21(8-10-24)18-31-13-11-30(3)12-14-31;1-31(2)24(34)20-6-4-5-7-22(20)29-23-21(26)16-27-25(30-23)28-19-10-8-18(9-11-19)17-33-14-12-32(3)13-15-33;1-30(2)35(33,34)22-14-18(26)6-9-20(22)23-21(25)15-27-24(29-23)28-19-7-4-17(5-8-19)16-32-12-10-31(3)11-13-32;1-18-16-25-24(27-23(18)20-5-4-6-22(15-20)32(3,30)31)26-21-9-7-19(8-10-21)17-29-13-11-28(2)12-14-29;;;;;/h4-5,8-13,18,22H,2-3,6-7,14-17,19H2,1H3,(H2,29,30,31,32);4-10,16-17H,11-15,18H2,1-3H3,(H,27,28,29);4-11,16H,12-15,17H2,1-3H3,(H2,27,28,29,30);4-9,14-15H,10-13,16H2,1-3H3,(H,27,28,29);4-10,15-16H,11-14,17H2,1-3H3,(H,25,26,27);5*1H4/q+1;;;;;;;;;
InChIKeyKQQMMPFUJJAYDH-UHFFFAOYSA-N
XLogP24.06
TPSA374.49 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds35
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002467.50
LogP ≤ 524.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine with MolForge

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Related Compounds

5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 157901184
5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane
CID 158324363
4-N-(3-chloro-4-fluorophenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;6-(3-chloro-4-fluorophenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 158482874
5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-(3-chlorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide;5-fluoro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 159155171
2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one
CID 159372112
5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane
CID 160702705
5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 161707659
2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;4-(4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 162112549

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine (CID 159447057) is 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine is C.C.C.C.C.CC(=O)Cc1cccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)c1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4[N+](=O)C4CCCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is KQQMMPFUJJAYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN7O.C26H31N5O.C25H30ClN7O.C24H28ClFN6O2S.C24H29N5O2S.5CH4/c1-33-14-16-34(17-15-33)19-20-10-12-21(13-11-20)30-27-29-18-23(28)26(32-27)31-24-8-4-5-9-25(24)35(36)22-6-2-3-7-22;1-19-17-27-26(29-25(19)23-6-4-5-22(16-23)15-20(2)32)28-24-9-7-21(8-10-24)18-31-13-11-30(3)12-14-31;1-31(2)24(34)20-6-4-5-7-22(20)29-23-21(26)16-27-25(30-23)28-19-10-8-18(9-11-19)17-33-14-12-32(3)13-15-33;1-30(2)35(33,34)22-14-18(26)6-9-20(22)23-21(25)15-27-24(29-23)28-19-7-4-17(5-8-19)16-32-12-10-31(3)11-13-32;1-18-16-25-24(27-23(18)20-5-4-6-22(15-20)32(3,30)31)26-21-9-7-19(8-10-21)17-29-13-11-28(2)12-14-29;;;;;/h4-5,8-13,18,22H,2-3,6-7,14-17,19H2,1H3,(H2,29,30,31,32);4-10,16-17H,11-15,18H2,1-3H3,(H,27,28,29);4-11,16H,12-15,17H2,1-3H3,(H2,27,28,29,30);4-9,14-15H,10-13,16H2,1-3H3,(H,27,28,29);4-10,15-16H,11-14,17H2,1-3H3,(H,25,26,27);5*1H4/q+1;;;;;;;;;.
What are the key properties of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine?
2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 2467.50 g/mol, XLogP of 24.06, 35 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-cyclopentyl-oxoazanium;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;methane;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 159447057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).