5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one

C107H140Cl3N20O14P5S2 — CID 161096062

About 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one

5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one (PubChem CID 161096062) has the molecular formula C107H140Cl3N20O14P5S2 and a molecular weight of 2255.79 g/mol. Its IUPAC name is 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one
• PubChem CID: 161096062
• Molecular Formula: C107H140Cl3N20O14P5S2
• Molecular Weight: 2255.79 g/mol
• Exact Mass: 2252.81
• IUPAC Name: 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one
• SMILES: CCC(=O)c1cc(P(C)(C)=O)ccc1NC1=N/C(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)=N\CC/C=C\C1.CCc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(N2CCC(N3CCP(C)(=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2OC)n1
• InChI: InChI=1S/C32H45N6O3P.C30H40ClN6O4PS.C23H28ClN4O3PS.C22H27ClN4O4P2/c1-7-29(39)26-22-25(42(5,6)40)13-15-27(26)34-31-11-9-8-10-16-33-32(36-31)35-28-14-12-24(21-30(28)41-4)38-19-17-37(18-20-38)23(2)3;1-21(2)43(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-3)36-13-11-22(12-14-36)37-15-17-42(4,38)18-16-37;1-6-16-13-17(32(4,5)29)11-12-19(16)27-23-25-14-18(24)22(28-23)26-20-9-7-8-10-21(20)33(30,31)15(2)3;1-30-19-11-14(32(3,4)28)7-9-17(19)25-21-16(23)13-24-22(27-21)26-18-10-8-15(33(5,6)29)12-20(18)31-2/h8-9,12-15,21-23H,7,10-11,16-20H2,1-6H3,(H2,33,34,35,36);5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35);7-15H,6H2,1-5H3,(H2,25,26,27,28);7-13H,1-6H3,(H2,24,25,26,27)/b9-8-
• InChIKey: UHUQBHIWMUUUGZ-DQNNFYOXSA-N
• XLogP: 22.52
• TPSA: 418.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2255.79
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'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-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one?

The IUPAC name of 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one (CID 161096062) is 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one.

What is the SMILES notation for 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one?

The canonical SMILES for 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one is CCC(=O)c1cc(P(C)(C)=O)ccc1NC1=N/C(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)=N\CC/C=C\C1.CCc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(N2CCC(N3CCP(C)(=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2OC)n1.

What is the InChIKey of 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one?

The InChIKey is UHUQBHIWMUUUGZ-DQNNFYOXSA-N. The full InChI is InChI=1S/C32H45N6O3P.C30H40ClN6O4PS.C23H28ClN4O3PS.C22H27ClN4O4P2/c1-7-29(39)26-22-25(42(5,6)40)13-15-27(26)34-31-11-9-8-10-16-33-32(36-31)35-28-14-12-24(21-30(28)41-4)38-19-17-37(18-20-38)23(2)3;1-21(2)43(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-3)36-13-11-22(12-14-36)37-15-17-42(4,38)18-16-37;1-6-16-13-17(32(4,5)29)11-12-19(16)27-23-25-14-18(24)22(28-23)26-20-9-7-8-10-21(20)33(30,31)15(2)3;1-30-19-11-14(32(3,4)28)7-9-17(19)25-21-16(23)13-24-22(27-21)26-18-10-8-15(33(5,6)29)12-20(18)31-2/h8-9,12-15,21-23H,7,10-11,16-20H2,1-6H3,(H2,33,34,35,36);5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35);7-15H,6H2,1-5H3,(H2,25,26,27,28);7-13H,1-6H3,(H2,24,25,26,27)/b9-8-;;;.

What are the key properties of 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one?

5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one has a molecular weight of 2255.79 g/mol, XLogP of 22.52, 33 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N,4-N-bis(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[5-dimethylphosphoryl-2-[[(6Z)-2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,8-dihydro-4H-1,3-diazonin-9-yl]amino]phenyl]propan-1-one is sourced from PubChem (CID 161096062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).