2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine

C28H32ClFN5OP — CID 166872273

About 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine

2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 166872273) has the molecular formula C28H32ClFN5OP and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine
• PubChem CID: 166872273
• Molecular Formula: C28H32ClFN5OP
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.20
• IUPAC Name: 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine
• SMILES: CP(C)(=O)c1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)CCC(N2CC4CC4C2)CC3)ncc1Cl
• InChI: InChI=1S/C28H32ClFN5OP/c1-37(2,36)26-13-21(30)6-10-25(26)33-27-24(29)14-31-28(34-27)32-22-7-3-17-4-8-23(9-5-18(17)12-22)35-15-19-11-20(19)16-35/h3,6-7,10,12-14,19-20,23H,4-5,8-9,11,15-16H2,1-2H3,(H2,31,32,33,34)
• InChIKey: OZPDLTHAAOQZHT-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine (CID 166872273) is 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine is CP(C)(=O)c1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)CCC(N2CC4CC4C2)CC3)ncc1Cl.

What is the InChIKey of 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine?

The InChIKey is OZPDLTHAAOQZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN5OP/c1-37(2,36)26-13-21(30)6-10-25(26)33-27-24(29)14-31-28(34-27)32-22-7-3-17-4-8-23(9-5-18(17)12-22)35-15-19-11-20(19)16-35/h3,6-7,10,12-14,19-20,23H,4-5,8-9,11,15-16H2,1-2H3,(H2,31,32,33,34).

What are the key properties of 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine?

2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 540.02 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166872273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).