5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C75H95Cl3N17O8P3S — CID 162035212

About 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 162035212) has the molecular formula C75H95Cl3N17O8P3S and a molecular weight of 1594.04 g/mol. Its IUPAC name is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 162035212
• Molecular Formula: C75H95Cl3N17O8P3S
• Molecular Weight: 1594.04 g/mol
• Exact Mass: 1591.55
• IUPAC Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P2(=O)CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2C3C=CC(C3)[C@H]2C(N)=O)n1.Cc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2)n1
• InChI: InChI=1S/C29H39ClN7OP.C24H30ClN6O3P.C22H26ClN4O4PS/c1-21-19-24(36-13-11-23(12-14-36)37-17-15-35(2)16-18-37)7-10-27(21)33-29-31-20-26(30)28(34-29)32-22-5-8-25(9-6-22)39(3,4)38;1-31-7-9-35(33,10-8-31)16-5-6-18(19(12-16)34-2)28-24-27-13-17(25)23(30-24)29-21-15-4-3-14(11-15)20(21)22(26)32;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3/h5-10,19-20,23H,11-18H2,1-4H3,(H2,31,32,33,34);3-6,12-15,20-21H,7-11H2,1-2H3,(H2,26,32)(H2,27,28,29,30);6-14H,1-5H3,(H2,24,25,26,27)/t;14?,15?,20-,21+;/m.1./s1
• InChIKey: YWOCHPCAMPESMU-BEFHIYJOSA-N
• XLogP: 13.35
• TPSA: 309.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1594.04
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 162035212) is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P2(=O)CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2C3C=CC(C3)[C@H]2C(N)=O)n1.Cc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2)n1.

What is the InChIKey of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is YWOCHPCAMPESMU-BEFHIYJOSA-N. The full InChI is InChI=1S/C29H39ClN7OP.C24H30ClN6O3P.C22H26ClN4O4PS/c1-21-19-24(36-13-11-23(12-14-36)37-17-15-35(2)16-18-37)7-10-27(21)33-29-31-20-26(30)28(34-29)32-22-5-8-25(9-6-22)39(3,4)38;1-31-7-9-35(33,10-8-31)16-5-6-18(19(12-16)34-2)28-24-27-13-17(25)23(30-24)29-21-15-4-3-14(11-15)20(21)22(26)32;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3/h5-10,19-20,23H,11-18H2,1-4H3,(H2,31,32,33,34);3-6,12-15,20-21H,7-11H2,1-2H3,(H2,26,32)(H2,27,28,29,30);6-14H,1-5H3,(H2,24,25,26,27)/t;14?,15?,20-,21+;/m.1./s1.

What are the key properties of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 1594.04 g/mol, XLogP of 13.35, 22 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 162035212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).