8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

C24H24N6O2 — CID 118982910

About 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 118982910) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• PubChem CID: 118982910
• Molecular Formula: C24H24N6O2
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.20
• IUPAC Name: 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cncc(CO)c4)ncn3)cccc12
• InChI: InChI=1S/C24H24N6O2/c1-15(18-4-3-5-19-20(24(32)25-2)6-7-27-23(18)19)10-28-22-9-21(29-14-30-22)17-8-16(13-31)11-26-12-17/h3-9,11-12,14-15,31H,10,13H2,1-2H3,(H,25,32)(H,28,29,30)/t15-/m1/s1
• InChIKey: SNFVXTBTCSSFKW-OAHLLOKOSA-N
• XLogP: 3.15
• TPSA: 112.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The IUPAC name of 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 118982910) is 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cncc(CO)c4)ncn3)cccc12.

What is the InChIKey of 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The InChIKey is SNFVXTBTCSSFKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-15(18-4-3-5-19-20(24(32)25-2)6-7-27-23(18)19)10-28-22-9-21(29-14-30-22)17-8-16(13-31)11-26-12-17/h3-9,11-12,14-15,31H,10,13H2,1-2H3,(H,25,32)(H,28,29,30)/t15-/m1/s1.

What are the key properties of 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).