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

C29H38ClN6OPS — CID 118639744

About 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-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-dimethylphosphinothioylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 118639744) has the molecular formula C29H38ClN6OPS and a molecular weight of 585.16 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-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-dimethylphosphinothioylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 118639744
• Molecular Formula: C29H38ClN6OPS
• Molecular Weight: 585.16 g/mol
• Exact Mass: 584.23
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-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(Nc2ccccc2P(C)(C)=S)n1
• InChI: InChI=1S/C29H38ClN6OPS/c1-35-15-11-29(12-16-35)13-17-36(18-14-29)21-9-10-23(25(19-21)37-2)33-28-31-20-22(30)27(34-28)32-24-7-5-6-8-26(24)38(3,4)39/h5-10,19-20H,11-18H2,1-4H3,(H2,31,32,33,34)
• InChIKey: YAKPLJYENARVMF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.16
LogP ≤ 5	6.30
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-dimethylphosphinothioylphenyl)-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-dimethylphosphinothioylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine (CID 118639744) is 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-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-dimethylphosphinothioylphenyl)-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-dimethylphosphinothioylphenyl)-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(Nc2ccccc2P(C)(C)=S)n1.

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

The InChIKey is YAKPLJYENARVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN6OPS/c1-35-15-11-29(12-16-35)13-17-36(18-14-29)21-9-10-23(25(19-21)37-2)33-28-31-20-22(30)27(34-28)32-24-7-5-6-8-26(24)38(3,4)39/h5-10,19-20H,11-18H2,1-4H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-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-dimethylphosphinothioylphenyl)-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 585.16 g/mol, XLogP of 6.30, 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-dimethylphosphinothioylphenyl)-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 118639744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).