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

C33H37ClF3N6OP — CID 146622838

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

5-chloro-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 146622838) has the molecular formula C33H37ClF3N6OP and a molecular weight of 657.12 g/mol. Its IUPAC name is 5-chloro-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 146622838
• Molecular Formula: C33H37ClF3N6OP
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.24
• IUPAC Name: 5-chloro-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC3(CC2)CN(CC(F)(F)F)C3)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)C)n1
• InChI: InChI=1S/C33H37ClF3N6OP/c1-21-15-26(28(44-2)16-27(21)43-13-11-32(12-14-43)18-42(19-32)20-33(35,36)37)40-31-38-17-24(34)30(41-31)39-25-10-9-22-7-5-6-8-23(22)29(25)45(3)4/h5-10,15-17H,11-14,18-20H2,1-4H3,(H2,38,39,40,41)
• InChIKey: LPZGRSZOZVGACG-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]pyrimidine-2,4-diamine (CID 146622838) is 5-chloro-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC3(CC2)CN(CC(F)(F)F)C3)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)C)n1.

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

The InChIKey is LPZGRSZOZVGACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N6OP/c1-21-15-26(28(44-2)16-27(21)43-13-11-32(12-14-43)18-42(19-32)20-33(35,36)37)40-31-38-17-24(34)30(41-31)39-25-10-9-22-7-5-6-8-23(22)29(25)45(3)4/h5-10,15-17H,11-14,18-20H2,1-4H3,(H2,38,39,40,41).

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

5-chloro-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 657.12 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-[2-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146622838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).