3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C98H127Cl3FN21O13P4S — CID 157213341

About 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 157213341) has the molecular formula C98H127Cl3FN21O13P4S and a molecular weight of 2088.55 g/mol. Its IUPAC name is 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 157213341
• Molecular Formula: C98H127Cl3FN21O13P4S
• Molecular Weight: 2088.55 g/mol
• Exact Mass: 2085.76
• IUPAC Name: 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CCCP(=O)(CCC)c1ccc(Nc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c(OC)c1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2C3C=CC(C3)C2C(N)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2C3CCC(C3)C2C(N)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C34H49ClN7O3P.C22H26FN4O4PS.C21H27ClN5O3P.C21H25ClN5O3P/c1-6-20-46(43,21-7-2)27-9-11-29(32(23-27)45-5)37-33-28(35)24-36-34(39-33)38-30-10-8-26(22-31(30)44-4)41-14-12-25(13-15-41)42-18-16-40(3)17-19-42;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;2*1-30-16-9-13(31(2,3)29)6-7-15(16)25-21-24-10-14(22)20(27-21)26-18-12-5-4-11(8-12)17(18)19(23)28/h8-11,22-25H,6-7,12-21H2,1-5H3,(H2,36,37,38,39);6-14H,1-5H3,(H2,24,25,26,27);6-7,9-12,17-18H,4-5,8H2,1-3H3,(H2,23,28)(H2,24,25,26,27);4-7,9-12,17-18H,8H2,1-3H3,(H2,23,28)(H2,24,25,26,27)
• InChIKey: ASDGHEIUKOPTNT-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 443.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.55
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

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 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 157213341) is 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CCCP(=O)(CCC)c1ccc(Nc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c(OC)c1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2C3C=CC(C3)C2C(N)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2C3CCC(C3)C2C(N)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is ASDGHEIUKOPTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49ClN7O3P.C22H26FN4O4PS.C21H27ClN5O3P.C21H25ClN5O3P/c1-6-20-46(43,21-7-2)27-9-11-29(32(23-27)45-5)37-33-28(35)24-36-34(39-33)38-30-10-8-26(22-31(30)44-4)41-14-12-25(13-15-41)42-18-16-40(3)17-19-42;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;2*1-30-16-9-13(31(2,3)29)6-7-15(16)25-21-24-10-14(22)20(27-21)26-18-12-5-4-11(8-12)17(18)19(23)28/h8-11,22-25H,6-7,12-21H2,1-5H3,(H2,36,37,38,39);6-14H,1-5H3,(H2,24,25,26,27);6-7,9-12,17-18H,4-5,8H2,1-3H3,(H2,23,28)(H2,24,25,26,27);4-7,9-12,17-18H,8H2,1-3H3,(H2,23,28)(H2,24,25,26,27).

What are the key properties of 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2088.55 g/mol, XLogP of 17.86, 35 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide;3-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;5-chloro-4-N-(4-dipropylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157213341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).