4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine

C28H28F2N6O — CID 50939341

About 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine

4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine (PubChem CID 50939341) has the molecular formula C28H28F2N6O and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine.

Molecular Properties

• Compound Name: 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine
• PubChem CID: 50939341
• Molecular Formula: C28H28F2N6O
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.23
• IUPAC Name: 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine
• SMILES: Cc1c(Nc2ccccn2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
• InChI: InChI=1S/C28H28F2N6O/c1-17-25(24-20(30)12-18(29)13-21(24)33-27(17)34-23-6-4-5-7-31-23)36-16-28(2,3)26-22(36)14-19(15-32-26)35-8-10-37-11-9-35/h4-7,12-15H,8-11,16H2,1-3H3,(H,31,33,34)
• InChIKey: PWOKBDKUHUUMNG-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine?

The IUPAC name of 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine (CID 50939341) is 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine.

What is the SMILES notation for 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine?

The canonical SMILES for 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine is Cc1c(Nc2ccccn2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.

What is the InChIKey of 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine?

The InChIKey is PWOKBDKUHUUMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O/c1-17-25(24-20(30)12-18(29)13-21(24)33-27(17)34-23-6-4-5-7-31-23)36-16-28(2,3)26-22(36)14-19(15-32-26)35-8-10-37-11-9-35/h4-7,12-15H,8-11,16H2,1-3H3,(H,31,33,34).

What are the key properties of 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine?

4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine has a molecular weight of 502.57 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5,7-difluoro-3-methyl-N-pyridin-2-ylquinolin-2-amine is sourced from PubChem (CID 50939341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).