2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C23H22ClF3N6O3 — CID 59422330

About 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 59422330) has the molecular formula C23H22ClF3N6O3 and a molecular weight of 522.92 g/mol. Its IUPAC name is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 59422330
• Molecular Formula: C23H22ClF3N6O3
• Molecular Weight: 522.92 g/mol
• Exact Mass: 522.14
• IUPAC Name: 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: COc1cc2nc(-c3c[nH]c4ncc(Cl)cc34)nc(NC(C)(C)C(=O)NCC(F)(F)F)c2cc1OC
• InChI: InChI=1S/C23H22ClF3N6O3/c1-22(2,21(34)30-10-23(25,26)27)33-20-13-6-16(35-3)17(36-4)7-15(13)31-19(32-20)14-9-29-18-12(14)5-11(24)8-28-18/h5-9H,10H2,1-4H3,(H,28,29)(H,30,34)(H,31,32,33)
• InChIKey: PXROUBGGVXXPAL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.92
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 59422330) is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is COc1cc2nc(-c3c[nH]c4ncc(Cl)cc34)nc(NC(C)(C)C(=O)NCC(F)(F)F)c2cc1OC.

What is the InChIKey of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is PXROUBGGVXXPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3/c1-22(2,21(34)30-10-23(25,26)27)33-20-13-6-16(35-3)17(36-4)7-15(13)31-19(32-20)14-9-29-18-12(14)5-11(24)8-28-18/h5-9H,10H2,1-4H3,(H,28,29)(H,30,34)(H,31,32,33).

What are the key properties of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 522.92 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 59422330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).