7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine

C60H76ClN13O4P2 — CID 144987536

About 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine

7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 144987536) has the molecular formula C60H76ClN13O4P2 and a molecular weight of 1140.76 g/mol. Its IUPAC name is 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 144987536
• Molecular Formula: C60H76ClN13O4P2
• Molecular Weight: 1140.76 g/mol
• Exact Mass: 1139.53
• IUPAC Name: 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC3(CC2)CC(N(C)Cn2ccc4c(Nc5ccccc5P(C)(C)=O)nc(Nc5ccc(N6CCC7(CCN(C)CC7)CC6)cc5OC)nc42)C3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C60H76ClN13O4P2/c1-70-29-22-59(23-30-70)24-31-72(32-25-59)41-18-20-47(51(36-41)78-4)66-58-67-54(63-48-13-9-11-15-52(48)79(5,6)75)44-21-28-74(56(44)69-58)40-71(2)43-37-60(38-43)26-33-73(34-27-60)42-17-19-46(50(35-42)77-3)65-57-62-39-45(61)55(68-57)64-49-14-10-12-16-53(49)80(7,8)76/h9-21,28,35-36,39,43H,22-27,29-34,37-38,40H2,1-8H3,(H2,62,64,65,68)(H2,63,66,67,69)
• InChIKey: XUVIAKJATYQRRP-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 170.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.76
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 144987536) is 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCC3(CC2)CC(N(C)Cn2ccc4c(Nc5ccccc5P(C)(C)=O)nc(Nc5ccc(N6CCC7(CCN(C)CC7)CC6)cc5OC)nc42)C3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is XUVIAKJATYQRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76ClN13O4P2/c1-70-29-22-59(23-30-70)24-31-72(32-25-59)41-18-20-47(51(36-41)78-4)66-58-67-54(63-48-13-9-11-15-52(48)79(5,6)75)44-21-28-74(56(44)69-58)40-71(2)43-37-60(38-43)26-33-73(34-27-60)42-17-19-46(50(35-42)77-3)65-57-62-39-45(61)55(68-57)64-49-14-10-12-16-53(49)80(7,8)76/h9-21,28,35-36,39,43H,22-27,29-34,37-38,40H2,1-8H3,(H2,62,64,65,68)(H2,63,66,67,69).

What are the key properties of 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?

7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 1140.76 g/mol, XLogP of 12.01, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-methylamino]methyl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 144987536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).