5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine

C94H118ClF3N19O13P4S2+ — CID 159210171

IUPAC5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(C)cccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(N(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(CC=O)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)[N+](c1ccccc1S(=O)(=O)C(C)C)=CC2
InChIInChI=1S/C30H41ClN7O2P.C24H29N4O5PS.C24H28N4O4PS.C16H20F3N4O2P/c1-21-7-6-8-27(41(4,5)39)28(21)34-29-24(31)20-32-30(35-29)33-25-10-9-23(19-26(25)40-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38;1-16(2)35(31,32)22-9-7-6-8-20(22)26-23-17(12-13-29)15-25-24(28-23)27-19-11-10-18(34(4,5)30)14-21(19)33-3;1-16(2)34(30,31)22-9-7-6-8-20(22)28-13-12-17-15-25-24(27-23(17)28)26-19-11-10-18(33(4,5)29)14-21(19)32-3;1-23(2)14-11(16(17,18)19)9-20-15(22-14)21-12-7-6-10(26(4,5)24)8-13(12)25-3/h6-10,19-20,22H,11-18H2,1-5H3,(H2,32,33,34,35);6-11,13-16H,12H2,1-5H3,(H2,25,26,27,28);6-11,13-16H,12H2,1-5H3,(H,25,26,27);6-9H,1-5H3,(H,20,21,22)/q;;+1;
InChIKeyIFBSZCQOZYWHOJ-UHFFFAOYSA-N
MW2002.57 g/mol
LogP17.22
Rot. Bonds30

About 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine

5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine (PubChem CID 159210171) has the molecular formula C94H118ClF3N19O13P4S2+ and a molecular weight of 2002.57 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine
PubChem CID159210171
Molecular FormulaC94H118ClF3N19O13P4S2+
Molecular Weight2002.57 g/mol
Exact Mass2000.72
IUPAC Name5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(C)cccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(N(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(CC=O)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)[N+](c1ccccc1S(=O)(=O)C(C)C)=CC2
InChIInChI=1S/C30H41ClN7O2P.C24H29N4O5PS.C24H28N4O4PS.C16H20F3N4O2P/c1-21-7-6-8-27(41(4,5)39)28(21)34-29-24(31)20-32-30(35-29)33-25-10-9-23(19-26(25)40-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38;1-16(2)35(31,32)22-9-7-6-8-20(22)26-23-17(12-13-29)15-25-24(28-23)27-19-11-10-18(34(4,5)30)14-21(19)33-3;1-16(2)34(30,31)22-9-7-6-8-20(22)28-13-12-17-15-25-24(27-23(17)28)26-19-11-10-18(33(4,5)29)14-21(19)32-3;1-23(2)14-11(16(17,18)19)9-20-15(22-14)21-12-7-6-10(26(4,5)24)8-13(12)25-3/h6-10,19-20,22H,11-18H2,1-5H3,(H2,32,33,34,35);6-11,13-16H,12H2,1-5H3,(H2,25,26,27,28);6-11,13-16H,12H2,1-5H3,(H,25,26,27);6-9H,1-5H3,(H,20,21,22)/q;;+1;
InChIKeyIFBSZCQOZYWHOJ-UHFFFAOYSA-N
XLogP17.22
TPSA381.82 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002002.57
LogP ≤ 517.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine (CID 159210171) is 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(C)cccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(N(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(CC=O)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)[N+](c1ccccc1S(=O)(=O)C(C)C)=CC2.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine?
The InChIKey is IFBSZCQOZYWHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN7O2P.C24H29N4O5PS.C24H28N4O4PS.C16H20F3N4O2P/c1-21-7-6-8-27(41(4,5)39)28(21)34-29-24(31)20-32-30(35-29)33-25-10-9-23(19-26(25)40-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38;1-16(2)35(31,32)22-9-7-6-8-20(22)26-23-17(12-13-29)15-25-24(28-23)27-19-11-10-18(34(4,5)30)14-21(19)33-3;1-16(2)34(30,31)22-9-7-6-8-20(22)28-13-12-17-15-25-24(27-23(17)28)26-19-11-10-18(33(4,5)29)14-21(19)32-3;1-23(2)14-11(16(17,18)19)9-20-15(22-14)21-12-7-6-10(26(4,5)24)8-13(12)25-3/h6-10,19-20,22H,11-18H2,1-5H3,(H2,32,33,34,35);6-11,13-16H,12H2,1-5H3,(H2,25,26,27,28);6-11,13-16H,12H2,1-5H3,(H,25,26,27);6-9H,1-5H3,(H,20,21,22)/q;;+1;.
What are the key properties of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine?
5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine has a molecular weight of 2002.57 g/mol, XLogP of 17.22, 30 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-ium-2-amine is sourced from PubChem (CID 159210171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).