4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide

C27H33ClFN6O3P — CID 168846385

About 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide

4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide (PubChem CID 168846385) has the molecular formula C27H33ClFN6O3P and a molecular weight of 575.03 g/mol. Its IUPAC name is 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide
• PubChem CID: 168846385
• Molecular Formula: C27H33ClFN6O3P
• Molecular Weight: 575.03 g/mol
• Exact Mass: 574.20
• IUPAC Name: 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(C(=O)N(C)CCF)cc3P(C)(C)=O)n1)CN(C)CC2
• InChI: InChI=1S/C27H33ClFN6O3P/c1-34-10-8-17-13-23(38-3)22(12-19(17)16-34)32-27-30-15-20(28)25(33-27)31-21-7-6-18(14-24(21)39(4,5)37)26(36)35(2)11-9-29/h6-7,12-15H,8-11,16H2,1-5H3,(H2,30,31,32,33)
• InChIKey: CAQZPACYWBGARN-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.03
LogP ≤ 5	4.90
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 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide?

The IUPAC name of 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide (CID 168846385) is 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide.

What is the SMILES notation for 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide?

The canonical SMILES for 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(C(=O)N(C)CCF)cc3P(C)(C)=O)n1)CN(C)CC2.

What is the InChIKey of 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide?

The InChIKey is CAQZPACYWBGARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN6O3P/c1-34-10-8-17-13-23(38-3)22(12-19(17)16-34)32-27-30-15-20(28)25(33-27)31-21-7-6-18(14-24(21)39(4,5)37)26(36)35(2)11-9-29/h6-7,12-15H,8-11,16H2,1-5H3,(H2,30,31,32,33).

What are the key properties of 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide?

4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide has a molecular weight of 575.03 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide is sourced from PubChem (CID 168846385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).