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

C59H74ClN13O4P2 — CID 118639664

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

7-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine (PubChem CID 118639664) has the molecular formula C59H74ClN13O4P2 and a molecular weight of 1126.73 g/mol. Its IUPAC name is 7-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine.

Molecular Properties

• Compound Name: 7-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine
• PubChem CID: 118639664
• Molecular Formula: C59H74ClN13O4P2
• Molecular Weight: 1126.73 g/mol
• Exact Mass: 1125.52
• IUPAC Name: 7-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine
• SMILES: COc1cc(N2CCC3(CC2)CC(N(C)n2ccc4c(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/C59H74ClN13O4P2/c1-69-29-22-58(23-30-69)24-31-71(32-25-58)40-18-20-46(50(36-40)77-4)65-57-66-53(62-47-13-9-11-15-51(47)78(5,6)74)43-21-28-73(55(43)68-57)70(2)42-37-59(38-42)26-33-72(34-27-59)41-17-19-45(49(35-41)76-3)64-56-61-39-44(60)54(67-56)63-48-14-10-12-16-52(48)79(7,8)75/h9-21,28,35-36,39,42H,22-27,29-34,37-38H2,1-8H3,(H2,61,63,64,67)(H2,62,65,66,68)
• InChIKey: MXGLNJWFTNHLRE-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 170.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.73
LogP ≤ 5	11.69
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-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine?

The IUPAC name of 7-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine (CID 118639664) is 7-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine.

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

The canonical SMILES for 7-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine is COc1cc(N2CCC3(CC2)CC(N(C)n2ccc4c(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-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine?

The InChIKey is MXGLNJWFTNHLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H74ClN13O4P2/c1-69-29-22-58(23-30-69)24-31-71(32-25-58)40-18-20-46(50(36-40)77-4)65-57-66-53(62-47-13-9-11-15-51(47)78(5,6)74)43-21-28-73(55(43)68-57)70(2)42-37-59(38-42)26-33-72(34-27-59)41-17-19-45(49(35-41)76-3)64-56-61-39-44(60)54(67-56)63-48-14-10-12-16-52(48)79(7,8)75/h9-21,28,35-36,39,42H,22-27,29-34,37-38H2,1-8H3,(H2,61,63,64,67)(H2,62,65,66,68).

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

7-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine has a molecular weight of 1126.73 g/mol, XLogP of 11.69, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[7-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7-N-methylpyrrolo[2,3-d]pyrimidine-2,4,7-triamine is sourced from PubChem (CID 118639664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).