5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine

C97H114Br2Cl2N18O14P4S2 — CID 158171167

About 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine

5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 158171167) has the molecular formula C97H114Br2Cl2N18O14P4S2 and a molecular weight of 2174.83 g/mol. Its IUPAC name is 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine
• PubChem CID: 158171167
• Molecular Formula: C97H114Br2Cl2N18O14P4S2
• Molecular Weight: 2174.83 g/mol
• Exact Mass: 2170.49
• IUPAC Name: 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine
• SMILES: COc1cc(N2CCN(C(C)C)CC2)ccc1Cc1nc2c(c(Nc3ccccc3P(C)(C)=O)n1)C=CC2.COc1cc(P(C)(C)=O)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(Br)c[nH]c2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(Br)cc2S(=O)(=O)C(C)C)n1.COc1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3OC)ncc2Cl)c(OC)c1
• InChI: InChI=1S/C30H38N5O2P.C24H27BrN5O4PS.C22H25BrClN4O4PS.C21H24ClN4O4P/c1-21(2)34-15-17-35(18-16-34)23-14-13-22(27(20-23)37-3)19-29-31-25-11-8-9-24(25)30(33-29)32-26-10-6-7-12-28(26)38(4,5)36;1-14(2)36(32,33)20-9-7-6-8-18(20)27-23-21-16(25)13-26-22(21)29-24(30-23)28-17-11-10-15(35(4,5)31)12-19(17)34-3;1-13(2)34(30,31)20-10-14(23)6-8-18(20)26-21-16(24)12-25-22(28-21)27-17-9-7-15(33(4,5)29)11-19(17)32-3;1-28-13-6-8-16(18(10-13)29-2)24-20-15(22)12-23-21(26-20)25-17-9-7-14(31(4,5)27)11-19(17)30-3/h6-10,12-14,20-21H,11,15-19H2,1-5H3,(H,31,32,33);6-14H,1-5H3,(H3,26,27,28,29,30);6-13H,1-5H3,(H2,25,26,27,28);6-12H,1-5H3,(H2,23,24,25,26)
• InChIKey: FXLUTVVDTUSQQW-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 401.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.83
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

The IUPAC name of 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine (CID 158171167) is 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine.

What is the SMILES notation for 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

The canonical SMILES for 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine is COc1cc(N2CCN(C(C)C)CC2)ccc1Cc1nc2c(c(Nc3ccccc3P(C)(C)=O)n1)C=CC2.COc1cc(P(C)(C)=O)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(Br)c[nH]c2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(Br)cc2S(=O)(=O)C(C)C)n1.COc1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3OC)ncc2Cl)c(OC)c1.

What is the InChIKey of 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

The InChIKey is FXLUTVVDTUSQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N5O2P.C24H27BrN5O4PS.C22H25BrClN4O4PS.C21H24ClN4O4P/c1-21(2)34-15-17-35(18-16-34)23-14-13-22(27(20-23)37-3)19-29-31-25-11-8-9-24(25)30(33-29)32-26-10-6-7-12-28(26)38(4,5)36;1-14(2)36(32,33)20-9-7-6-8-18(20)27-23-21-16(25)13-26-22(21)29-24(30-23)28-17-11-10-15(35(4,5)31)12-19(17)34-3;1-13(2)34(30,31)20-10-14(23)6-8-18(20)26-21-16(24)12-25-22(28-21)27-17-9-7-15(33(4,5)29)11-19(17)32-3;1-28-13-6-8-16(18(10-13)29-2)24-20-15(22)12-23-21(26-20)25-17-9-7-14(31(4,5)27)11-19(17)30-3/h6-10,12-14,20-21H,11,15-19H2,1-5H3,(H,31,32,33);6-14H,1-5H3,(H3,26,27,28,29,30);6-13H,1-5H3,(H2,25,26,27,28);6-12H,1-5H3,(H2,23,24,25,26).

What are the key properties of 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 2174.83 g/mol, XLogP of 21.52, 32 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(4-bromo-2-propan-2-ylsulfonylphenyl)-5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2,4-dimethoxyphenyl)-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 158171167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).