5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C96H120Cl4N22O12P4S2 — CID 157231033

About 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 157231033) has the molecular formula C96H120Cl4N22O12P4S2 and a molecular weight of 2104.00 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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 157231033
• Molecular Formula: C96H120Cl4N22O12P4S2
• Molecular Weight: 2104.00 g/mol
• Exact Mass: 2100.66
• IUPAC Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]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.COc1nc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1nc(P2(=O)CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2C3C=CC(C3)[C@H]2C(N)=O)n1.Cc1cc(N2CCC(N3CCC(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2)n1
• InChI: InChI=1S/C30H40ClN6OP.C23H29ClN7O3P.C22H26ClN4O4PS.C21H25ClN5O4PS/c1-21-11-15-36(16-12-21)24-13-17-37(18-14-24)25-7-10-28(22(2)19-25)34-30-32-20-27(31)29(35-30)33-23-5-8-26(9-6-23)39(3,4)38;1-31-7-9-35(33,10-8-31)17-6-5-16(22(28-17)34-2)27-23-26-12-15(24)21(30-23)29-19-14-4-3-13(11-14)18(19)20(25)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;1-13(2)33(29,30)17-9-7-6-8-15(17)24-19-14(22)12-23-21(27-19)25-16-10-11-18(32(4,5)28)26-20(16)31-3/h5-10,19-21,24H,11-18H2,1-4H3,(H2,32,33,34,35);3-6,12-14,18-19H,7-11H2,1-2H3,(H2,25,32)(H2,26,27,29,30);6-14H,1-5H3,(H2,24,25,26,27);6-13H,1-5H3,(H2,23,24,25,27)/t;13?,14?,18-,19+;;/m.1../s1
• InChIKey: AUCIEOVNOXSKIM-GAWLCERVSA-N
• XLogP: 18.68
• TPSA: 442.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2104.00
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 157231033) is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]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.COc1nc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1nc(P2(=O)CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2C3C=CC(C3)[C@H]2C(N)=O)n1.Cc1cc(N2CCC(N3CCC(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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is AUCIEOVNOXSKIM-GAWLCERVSA-N. The full InChI is InChI=1S/C30H40ClN6OP.C23H29ClN7O3P.C22H26ClN4O4PS.C21H25ClN5O4PS/c1-21-11-15-36(16-12-21)24-13-17-37(18-14-24)25-7-10-28(22(2)19-25)34-30-32-20-27(31)29(35-30)33-23-5-8-26(9-6-23)39(3,4)38;1-31-7-9-35(33,10-8-31)17-6-5-16(22(28-17)34-2)27-23-26-12-15(24)21(30-23)29-19-14-4-3-13(11-14)18(19)20(25)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;1-13(2)33(29,30)17-9-7-6-8-15(17)24-19-14(22)12-23-21(27-19)25-16-10-11-18(32(4,5)28)26-20(16)31-3/h5-10,19-21,24H,11-18H2,1-4H3,(H2,32,33,34,35);3-6,12-14,18-19H,7-11H2,1-2H3,(H2,25,32)(H2,26,27,29,30);6-14H,1-5H3,(H2,24,25,26,27);6-13H,1-5H3,(H2,23,24,25,27)/t;13?,14?,18-,19+;;/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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 2104.00 g/mol, XLogP of 18.68, 30 rotatable bonds, 9 hydrogen bond donors, and 33 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-2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphorylphenyl)-2-N-[2-methyl-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 157231033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).