5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine

C29H37ClFN6O2P — CID 118639653

About 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 118639653) has the molecular formula C29H37ClFN6O2P and a molecular weight of 587.08 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 118639653
• Molecular Formula: C29H37ClFN6O2P
• Molecular Weight: 587.08 g/mol
• Exact Mass: 586.24
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(F)cccc2P(C)(C)=O)n1
• InChI: InChI=1S/C29H37ClFN6O2P/c1-36-14-10-29(11-15-36)12-16-37(17-13-29)20-8-9-23(24(18-20)39-2)33-28-32-19-21(30)27(35-28)34-26-22(31)6-5-7-25(26)40(3,4)38/h5-9,18-19H,10-17H2,1-4H3,(H2,32,33,34,35)
• InChIKey: PEHAGRZZFMNDTP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.08
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine (CID 118639653) is 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(F)cccc2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is PEHAGRZZFMNDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFN6O2P/c1-36-14-10-29(11-15-36)12-16-37(17-13-29)20-8-9-23(24(18-20)39-2)33-28-32-19-21(30)27(35-28)34-26-22(31)6-5-7-25(26)40(3,4)38/h5-9,18-19H,10-17H2,1-4H3,(H2,32,33,34,35).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 587.08 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphoryl-6-fluorophenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118639653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).