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

C28H34ClFN5O2P — CID 166872955

About 5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-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-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (PubChem CID 166872955) has the molecular formula C28H34ClFN5O2P and a molecular weight of 558.04 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-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-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 166872955
• Molecular Formula: C28H34ClFN5O2P
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.21
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
• SMILES: COc1c(F)ccc(Nc2nc(Nc3ccc4c(c3)CCC(N3CCCC3)CC4)ncc2Cl)c1P(C)(C)=O
• InChI: InChI=1S/C28H34ClFN5O2P/c1-37-25-23(30)12-13-24(26(25)38(2,3)36)33-27-22(29)17-31-28(34-27)32-20-9-6-18-7-10-21(11-8-19(18)16-20)35-14-4-5-15-35/h6,9,12-13,16-17,21H,4-5,7-8,10-11,14-15H2,1-3H3,(H2,31,32,33,34)
• InChIKey: QIGVCPBKUSPLJB-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	6.36
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-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-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-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (CID 166872955) is 5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-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-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-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-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is COc1c(F)ccc(Nc2nc(Nc3ccc4c(c3)CCC(N3CCCC3)CC4)ncc2Cl)c1P(C)(C)=O.

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

The InChIKey is QIGVCPBKUSPLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN5O2P/c1-37-25-23(30)12-13-24(26(25)38(2,3)36)33-27-22(29)17-31-28(34-27)32-20-9-6-18-7-10-21(11-8-19(18)16-20)35-14-4-5-15-35/h6,9,12-13,16-17,21H,4-5,7-8,10-11,14-15H2,1-3H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-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-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-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 558.04 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-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 166872955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).