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

C23H26F2N6O3 — CID 118650823

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

N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide (PubChem CID 118650823) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide
• PubChem CID: 118650823
• Molecular Formula: C23H26F2N6O3
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.20
• IUPAC Name: N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide
• SMILES: COc1cc2nc(C3CNc4ncccc43)nc(NC(C)(C)C(=O)NCC(F)F)c2cc1OC
• InChI: InChI=1S/C23H26F2N6O3/c1-23(2,22(32)28-11-18(24)25)31-21-13-8-16(33-3)17(34-4)9-15(13)29-20(30-21)14-10-27-19-12(14)6-5-7-26-19/h5-9,14,18H,10-11H2,1-4H3,(H,26,27)(H,28,32)(H,29,30,31)
• InChIKey: LWAXTMFKXIFMAH-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide?

The IUPAC name of N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide (CID 118650823) is N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide.

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

The canonical SMILES for N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide is COc1cc2nc(C3CNc4ncccc43)nc(NC(C)(C)C(=O)NCC(F)F)c2cc1OC.

What is the InChIKey of N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide?

The InChIKey is LWAXTMFKXIFMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c1-23(2,22(32)28-11-18(24)25)31-21-13-8-16(33-3)17(34-4)9-15(13)29-20(30-21)14-10-27-19-12(14)6-5-7-26-19/h5-9,14,18H,10-11H2,1-4H3,(H,26,27)(H,28,32)(H,29,30,31).

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

N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide has a molecular weight of 472.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methylpropanamide is sourced from PubChem (CID 118650823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).