2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane

C106H107Cl6N39O4S — CID 157301561

IUPAC2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane
SMILESC.C=C1Cc2cnc(-c3cc(Nc4nc(C)cc(NC)n4)ccc3Cl)cc2N1.CNCc1cnn(-c2cc(Nc3nc(C)cc(NC)n3)ccc2Cl)c1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)n1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3cnccn3)c2)n1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3cscn3)c2)n1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3ncccn3)c2)n1
InChIInChI=1S/C20H19ClN6.C18H17ClN6O.2C17H16ClN7O.C17H20ClN7.C16H15ClN6OS.CH4/c1-11-6-13-10-23-18(9-17(13)24-11)15-8-14(4-5-16(15)21)26-20-25-12(2)7-19(22-3)27-20;1-11-9-16(20-2)25-18(22-11)23-12-6-7-14(19)13(10-12)17(26)24-15-5-3-4-8-21-15;1-10-8-14(19-2)24-17(22-10)23-11-4-5-13(18)12(9-11)15(26)25-16-20-6-3-7-21-16;1-10-7-14(19-2)25-17(22-10)23-11-3-4-13(18)12(8-11)16(26)24-15-9-20-5-6-21-15;1-11-6-16(20-3)24-17(22-11)23-13-4-5-14(18)15(7-13)25-10-12(8-19-2)9-21-25;1-9-5-13(18-2)23-16(20-9)21-10-3-4-12(17)11(6-10)15(24)22-14-7-25-8-19-14;/h4-5,7-10,24H,1,6H2,2-3H3,(H2,22,25,26,27);3-10H,1-2H3,(H,21,24,26)(H2,20,22,23,25);3-9H,1-2H3,(H2,19,22,23,24)(H,20,21,25,26);3-9H,1-2H3,(H,21,24,26)(H2,19,22,23,25);4-7,9-10,19H,8H2,1-3H3,(H2,20,22,23,24);3-8H,1-2H3,(H,22,24)(H2,18,20,21,23);1H4
InChIKeyBBYQBNFZYNMFKF-UHFFFAOYSA-N
MW2236.08 g/mol
LogP22.87
Rot. Bonds30

About 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane

2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane (PubChem CID 157301561) has the molecular formula C106H107Cl6N39O4S and a molecular weight of 2236.08 g/mol. Its IUPAC name is 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane.

Molecular Properties

Compound Name2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane
PubChem CID157301561
Molecular FormulaC106H107Cl6N39O4S
Molecular Weight2236.08 g/mol
Exact Mass2231.72
IUPAC Name2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane
SMILESC.C=C1Cc2cnc(-c3cc(Nc4nc(C)cc(NC)n4)ccc3Cl)cc2N1.CNCc1cnn(-c2cc(Nc3nc(C)cc(NC)n3)ccc2Cl)c1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)n1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3cnccn3)c2)n1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3cscn3)c2)n1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3ncccn3)c2)n1
InChIInChI=1S/C20H19ClN6.C18H17ClN6O.2C17H16ClN7O.C17H20ClN7.C16H15ClN6OS.CH4/c1-11-6-13-10-23-18(9-17(13)24-11)15-8-14(4-5-16(15)21)26-20-25-12(2)7-19(22-3)27-20;1-11-9-16(20-2)25-18(22-11)23-12-6-7-14(19)13(10-12)17(26)24-15-5-3-4-8-21-15;1-10-8-14(19-2)24-17(22-10)23-11-4-5-13(18)12(9-11)15(26)25-16-20-6-3-7-21-16;1-10-7-14(19-2)25-17(22-10)23-11-3-4-13(18)12(8-11)16(26)24-15-9-20-5-6-21-15;1-11-6-16(20-3)24-17(22-11)23-13-4-5-14(18)15(7-13)25-10-12(8-19-2)9-21-25;1-9-5-13(18-2)23-16(20-9)21-10-3-4-12(17)11(6-10)15(24)22-14-7-25-8-19-14;/h4-5,7-10,24H,1,6H2,2-3H3,(H2,22,25,26,27);3-10H,1-2H3,(H,21,24,26)(H2,20,22,23,25);3-9H,1-2H3,(H2,19,22,23,24)(H,20,21,25,26);3-9H,1-2H3,(H,21,24,26)(H2,19,22,23,25);4-7,9-10,19H,8H2,1-3H3,(H2,20,22,23,24);3-8H,1-2H3,(H,22,24)(H2,18,20,21,23);1H4
InChIKeyBBYQBNFZYNMFKF-UHFFFAOYSA-N
XLogP22.87
TPSA547.55 Ų
H-Bond Donors18
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002236.08
LogP ≤ 522.87
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1040

Analyze 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane?
The IUPAC name of 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane (CID 157301561) is 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane.
What is the SMILES notation for 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane?
The canonical SMILES for 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane is C.C=C1Cc2cnc(-c3cc(Nc4nc(C)cc(NC)n4)ccc3Cl)cc2N1.CNCc1cnn(-c2cc(Nc3nc(C)cc(NC)n3)ccc2Cl)c1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)n1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3cnccn3)c2)n1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3cscn3)c2)n1.CNc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3ncccn3)c2)n1.
What is the InChIKey of 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane?
The InChIKey is BBYQBNFZYNMFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6.C18H17ClN6O.2C17H16ClN7O.C17H20ClN7.C16H15ClN6OS.CH4/c1-11-6-13-10-23-18(9-17(13)24-11)15-8-14(4-5-16(15)21)26-20-25-12(2)7-19(22-3)27-20;1-11-9-16(20-2)25-18(22-11)23-12-6-7-14(19)13(10-12)17(26)24-15-5-3-4-8-21-15;1-10-8-14(19-2)24-17(22-10)23-11-4-5-13(18)12(9-11)15(26)25-16-20-6-3-7-21-16;1-10-7-14(19-2)25-17(22-10)23-11-3-4-13(18)12(8-11)16(26)24-15-9-20-5-6-21-15;1-11-6-16(20-3)24-17(22-11)23-13-4-5-14(18)15(7-13)25-10-12(8-19-2)9-21-25;1-9-5-13(18-2)23-16(20-9)21-10-3-4-12(17)11(6-10)15(24)22-14-7-25-8-19-14;/h4-5,7-10,24H,1,6H2,2-3H3,(H2,22,25,26,27);3-10H,1-2H3,(H,21,24,26)(H2,20,22,23,25);3-9H,1-2H3,(H2,19,22,23,24)(H,20,21,25,26);3-9H,1-2H3,(H,21,24,26)(H2,19,22,23,25);4-7,9-10,19H,8H2,1-3H3,(H2,20,22,23,24);3-8H,1-2H3,(H,22,24)(H2,18,20,21,23);1H4.
What are the key properties of 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane?
2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane has a molecular weight of 2236.08 g/mol, XLogP of 22.87, 30 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-chloro-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-chloro-3-(2-methylidene-1,3-dihydropyrrolo[3,2-c]pyridin-6-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrazin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyrimidin-2-ylbenzamide;2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-yl)benzamide;methane is sourced from PubChem (CID 157301561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).