2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine

C29H33ClF2N5O2P — CID 166872943

About 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine

2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine (PubChem CID 166872943) has the molecular formula C29H33ClF2N5O2P and a molecular weight of 588.04 g/mol. Its IUPAC name is 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine
• PubChem CID: 166872943
• Molecular Formula: C29H33ClF2N5O2P
• Molecular Weight: 588.04 g/mol
• Exact Mass: 587.20
• IUPAC Name: 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine
• SMILES: CP(C)(=O)c1cc(OC(F)F)ccc1Nc1nc(Nc2ccc3c(c2)CCC(N2CC4CC2C4)CC3)ncc1Cl
• InChI: InChI=1S/C29H33ClF2N5O2P/c1-40(2,38)26-14-23(39-28(31)32)9-10-25(26)35-27-24(30)15-33-29(36-27)34-20-6-3-18-4-7-21(8-5-19(18)13-20)37-16-17-11-22(37)12-17/h3,6,9-10,13-15,17,21-22,28H,4-5,7-8,11-12,16H2,1-2H3,(H2,33,34,35,36)
• InChIKey: IKEDOXPVZRKCIW-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.04
LogP ≤ 5	6.81
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 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine (CID 166872943) is 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine is CP(C)(=O)c1cc(OC(F)F)ccc1Nc1nc(Nc2ccc3c(c2)CCC(N2CC4CC2C4)CC3)ncc1Cl.

What is the InChIKey of 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine?

The InChIKey is IKEDOXPVZRKCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N5O2P/c1-40(2,38)26-14-23(39-28(31)32)9-10-25(26)35-27-24(30)15-33-29(36-27)34-20-6-3-18-4-7-21(8-5-19(18)13-20)37-16-17-11-22(37)12-17/h3,6,9-10,13-15,17,21-22,28H,4-5,7-8,11-12,16H2,1-2H3,(H2,33,34,35,36).

What are the key properties of 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine?

2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine has a molecular weight of 588.04 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166872943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).