5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine

C26H32ClN6O2P — CID 134345831

About 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine (PubChem CID 134345831) has the molecular formula C26H32ClN6O2P and a molecular weight of 527.01 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine
• PubChem CID: 134345831
• Molecular Formula: C26H32ClN6O2P
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.20
• IUPAC Name: 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc#cc2P(C)(C)=O)n1
• InChI: InChI=1S/C26H32ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6,8,10-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
• InChIKey: BTJOPXLZEMJNEM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	5.00
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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine (CID 134345831) is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc#cc2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine?

The InChIKey is BTJOPXLZEMJNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6,8,10-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31).

What are the key properties of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine has a molecular weight of 527.01 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134345831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).