8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

C25H25N7O — CID 118982906

About 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 118982906) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• PubChem CID: 118982906
• Molecular Formula: C25H25N7O
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.21
• IUPAC Name: 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc5c(c4)CCN5)ncn3)cccc12
• InChI: InChI=1S/C25H25N7O/c1-15(18-4-3-5-19-20(25(33)26-2)7-9-27-23(18)19)12-29-22-11-21(31-14-32-22)17-10-16-6-8-28-24(16)30-13-17/h3-5,7,9-11,13-15H,6,8,12H2,1-2H3,(H,26,33)(H,28,30)(H,29,31,32)/t15-/m1/s1
• InChIKey: BHYKHXUMRYIBDO-OAHLLOKOSA-N
• XLogP: 3.63
• TPSA: 104.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The IUPAC name of 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 118982906) is 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc5c(c4)CCN5)ncn3)cccc12.

What is the InChIKey of 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The InChIKey is BHYKHXUMRYIBDO-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25N7O/c1-15(18-4-3-5-19-20(25(33)26-2)7-9-27-23(18)19)12-29-22-11-21(31-14-32-22)17-10-16-6-8-28-24(16)30-13-17/h3-5,7,9-11,13-15H,6,8,12H2,1-2H3,(H,26,33)(H,28,30)(H,29,31,32)/t15-/m1/s1.

What are the key properties of 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).