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

C23H23ClF2N6O3 — CID 59422282

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

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide (PubChem CID 59422282) has the molecular formula C23H23ClF2N6O3 and a molecular weight of 504.93 g/mol. Its IUPAC name is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide
• PubChem CID: 59422282
• Molecular Formula: C23H23ClF2N6O3
• Molecular Weight: 504.93 g/mol
• Exact Mass: 504.15
• IUPAC Name: 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide
• SMILES: COc1cc2nc(-c3c[nH]c4ncc(Cl)cc34)nc(NC(C)(C)C(=O)NCC(F)F)c2cc1OC
• InChI: InChI=1S/C23H23ClF2N6O3/c1-23(2,22(33)29-10-18(25)26)32-21-13-6-16(34-3)17(35-4)7-15(13)30-20(31-21)14-9-28-19-12(14)5-11(24)8-27-19/h5-9,18H,10H2,1-4H3,(H,27,28)(H,29,33)(H,30,31,32)
• InChIKey: UUECCSRRFYFTTA-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.93
LogP ≤ 5	4.42
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]-N-(2,2-difluoroethyl)-2-methylpropanamide?

The IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide (CID 59422282) is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide.

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

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

The InChIKey is UUECCSRRFYFTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O3/c1-23(2,22(33)29-10-18(25)26)32-21-13-6-16(34-3)17(35-4)7-15(13)30-20(31-21)14-9-28-19-12(14)5-11(24)8-27-19/h5-9,18H,10H2,1-4H3,(H,27,28)(H,29,33)(H,30,31,32).

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

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide has a molecular weight of 504.93 g/mol, XLogP of 4.42, 8 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]-N-(2,2-difluoroethyl)-2-methylpropanamide is sourced from PubChem (CID 59422282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).