5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine

C30H38ClN8O2P — CID 146624519

About 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 146624519) has the molecular formula C30H38ClN8O2P and a molecular weight of 609.12 g/mol. Its IUPAC name is 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 146624519
• Molecular Formula: C30H38ClN8O2P
• Molecular Weight: 609.12 g/mol
• Exact Mass: 608.25
• IUPAC Name: 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3cnn(C)c3c2P(C)(C)=O)n1
• InChI: InChI=1S/C30H38ClN8O2P/c1-19-13-23(25(41-4)14-24(19)39-11-9-30(10-12-39)17-37(2)18-30)35-29-32-16-21(31)28(36-29)34-22-8-7-20-15-33-38(3)26(20)27(22)42(5,6)40/h7-8,13-16H,9-12,17-18H2,1-6H3,(H2,32,34,35,36)
• InChIKey: NVPGZKGNEXSMEF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.12
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine (CID 146624519) is 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3cnn(C)c3c2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is NVPGZKGNEXSMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN8O2P/c1-19-13-23(25(41-4)14-24(19)39-11-9-30(10-12-39)17-37(2)18-30)35-29-32-16-21(31)28(36-29)34-22-8-7-20-15-33-38(3)26(20)27(22)42(5,6)40/h7-8,13-16H,9-12,17-18H2,1-6H3,(H2,32,34,35,36).

What are the key properties of 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 609.12 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146624519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).