5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C29H41ClN7O2P — CID 155180105

About 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 155180105) has the molecular formula C29H41ClN7O2P and a molecular weight of 586.12 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 155180105
• Molecular Formula: C29H41ClN7O2P
• Molecular Weight: 586.12 g/mol
• Exact Mass: 585.27
• IUPAC Name: 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCN(C(C)CCN(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C29H41ClN7O2P/c1-21(13-14-35(2)3)36-15-17-37(18-16-36)22-11-12-24(26(19-22)39-4)33-29-31-20-23(30)28(34-29)32-25-9-7-8-10-27(25)40(5,6)38/h7-12,19-21H,13-18H2,1-6H3,(H2,31,32,33,34)
• InChIKey: IDBOOVNNRQNKIH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.12
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 155180105) is 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCN(C(C)CCN(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The InChIKey is IDBOOVNNRQNKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN7O2P/c1-21(13-14-35(2)3)36-15-17-37(18-16-36)22-11-12-24(26(19-22)39-4)33-29-31-20-23(30)28(34-29)32-25-9-7-8-10-27(25)40(5,6)38/h7-12,19-21H,13-18H2,1-6H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 586.12 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-[4-[4-(dimethylamino)butan-2-yl]piperazin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155180105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).