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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine

C109H138BrCl2N22O10P5S — CID 157190839

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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;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;5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 157190839) has the molecular formula C109H138BrCl2N22O10P5S and a molecular weight of 2254.19 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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;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;5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine
• PubChem CID: 157190839
• Molecular Formula: C109H138BrCl2N22O10P5S
• Molecular Weight: 2254.19 g/mol
• Exact Mass: 2250.79
• 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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine
• SMILES: COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2OC)n1.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.[H]P=P(C)(C)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C30H38N5O2P.C29H38ClN6O3P.C26H35ClN6OP2.C24H27BrN5O4PS/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;1-38-26-17-21(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;1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)34-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)35;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/h6-10,12-14,20-21H,11,15-19H2,1-5H3,(H,31,32,33);7-10,17-20H,5-6,11-16H2,1-4H3,(H2,31,32,33,34);6-11,16-18,35H,12-15H2,1-5H3,(H2,28,29,30,31);6-14H,1-5H3,(H3,26,27,28,29,30)
• InChIKey: APRHRFQLPQYERR-UHFFFAOYSA-N
• XLogP: 22.88
• TPSA: 354.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.19
LogP ≤ 5	22.88
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;5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;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;5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine (CID 157190839) 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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;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;5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;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;5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine is COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2OC)n1.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.[H]P=P(C)(C)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1Cl.

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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

The InChIKey is APRHRFQLPQYERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N5O2P.C29H38ClN6O3P.C26H35ClN6OP2.C24H27BrN5O4PS/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;1-38-26-17-21(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;1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)34-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)35;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/h6-10,12-14,20-21H,11,15-19H2,1-5H3,(H,31,32,33);7-10,17-20H,5-6,11-16H2,1-4H3,(H2,31,32,33,34);6-11,16-18,35H,12-15H2,1-5H3,(H2,28,29,30,31);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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;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;5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;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 2254.19 g/mol, XLogP of 22.88, 33 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;5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-[dimethyl(phosphanylidene)-λ5-phosphanyl]phenyl]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;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 157190839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).