5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine

C27H34ClN6OP — CID 166872607

About 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine

5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (PubChem CID 166872607) has the molecular formula C27H34ClN6OP and a molecular weight of 525.04 g/mol. Its IUPAC name is 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 166872607
• Molecular Formula: C27H34ClN6OP
• Molecular Weight: 525.04 g/mol
• Exact Mass: 524.22
• IUPAC Name: 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(P(C)(C)=O)c(Nc2nc(Nc3ccc4c(c3)CCC(N3CCCC3)CC4)ncc2Cl)cn1
• InChI: InChI=1S/C27H34ClN6OP/c1-18-14-25(36(2,3)35)24(17-29-18)32-26-23(28)16-30-27(33-26)31-21-9-6-19-7-10-22(11-8-20(19)15-21)34-12-4-5-13-34/h6,9,14-17,22H,4-5,7-8,10-13H2,1-3H3,(H2,30,31,32,33)
• InChIKey: RLEGVDGAJHCPOH-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.04
LogP ≤ 5	5.91
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-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (CID 166872607) is 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is Cc1cc(P(C)(C)=O)c(Nc2nc(Nc3ccc4c(c3)CCC(N3CCCC3)CC4)ncc2Cl)cn1.

What is the InChIKey of 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The InChIKey is RLEGVDGAJHCPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN6OP/c1-18-14-25(36(2,3)35)24(17-29-18)32-26-23(28)16-30-27(33-26)31-21-9-6-19-7-10-22(11-8-20(19)15-21)34-12-4-5-13-34/h6,9,14-17,22H,4-5,7-8,10-13H2,1-3H3,(H2,30,31,32,33).

What are the key properties of 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine has a molecular weight of 525.04 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166872607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).