5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide

C79H97BrCl2N17O12P3S2 — CID 160923667

About 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide

5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide (PubChem CID 160923667) has the molecular formula C79H97BrCl2N17O12P3S2 and a molecular weight of 1784.62 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;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide.

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;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide
• PubChem CID: 160923667
• Molecular Formula: C79H97BrCl2N17O12P3S2
• Molecular Weight: 1784.62 g/mol
• Exact Mass: 1781.47
• 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;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide
• SMILES: CNC(=O)N1CCP(=O)(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)CC1.COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2OC)n1.COc1cc(P(C)(C)=O)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(Br)c[nH]c2n1
• InChI: InChI=1S/C29H38ClN6O3P.C26H32ClN6O5PS.C24H27BrN5O4PS/c1-38-26-17-21(36-15-11-20(12-16-36)35-13-5-6-14-35)7-9-25(26)33-29-31-19-23(30)28(34-29)32-24-10-8-22(40(3,4)37)18-27(24)39-2;1-17(2)40(36,37)23-8-6-5-7-21(23)30-24-19(27)16-29-25(32-24)31-20-10-9-18(15-22(20)38-4)39(35)13-11-33(12-14-39)26(34)28-3;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/h7-10,17-20H,5-6,11-16H2,1-4H3,(H2,31,32,33,34);5-10,15-17H,11-14H2,1-4H3,(H,28,34)(H2,29,30,31,32);6-14H,1-5H3,(H3,26,27,28,29,30)
• InChIKey: SSJALJIUJPIHDE-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 360.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1784.62
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

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;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide?

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;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide (CID 160923667) is 5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide.

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;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide?

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;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide is CNC(=O)N1CCP(=O)(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)CC1.COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2OC)n1.COc1cc(P(C)(C)=O)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(Br)c[nH]c2n1.

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;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide?

The InChIKey is SSJALJIUJPIHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN6O3P.C26H32ClN6O5PS.C24H27BrN5O4PS/c1-38-26-17-21(36-15-11-20(12-16-36)35-13-5-6-14-35)7-9-25(26)33-29-31-19-23(30)28(34-29)32-24-10-8-22(40(3,4)37)18-27(24)39-2;1-17(2)40(36,37)23-8-6-5-7-21(23)30-24-19(27)16-29-25(32-24)31-20-10-9-18(15-22(20)38-4)39(35)13-11-33(12-14-39)26(34)28-3;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/h7-10,17-20H,5-6,11-16H2,1-4H3,(H2,31,32,33,34);5-10,15-17H,11-14H2,1-4H3,(H,28,34)(H2,29,30,31,32);6-14H,1-5H3,(H3,26,27,28,29,30).

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;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide?

5-bromo-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide has a molecular weight of 1784.62 g/mol, XLogP of 16.04, 25 rotatable bonds, 8 hydrogen bond donors, and 26 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;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methyl-4-oxo-1,4λ5-azaphosphinane-1-carboxamide is sourced from PubChem (CID 160923667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).