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

C27H30N8O2 — CID 118982740

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

8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 118982740) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• PubChem CID: 118982740
• Molecular Formula: C27H30N8O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.25
• IUPAC Name: 8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N5CCCC(O)C5)nc4)ncn3)cccc12
• InChI: InChI=1S/C27H30N8O2/c1-17(20-6-3-7-21-22(26(37)28-2)8-9-29-25(20)21)12-30-24-11-23(33-16-34-24)18-13-31-27(32-14-18)35-10-4-5-19(36)15-35/h3,6-9,11,13-14,16-17,19,36H,4-5,10,12,15H2,1-2H3,(H,28,37)(H,30,33,34)/t17-,19?/m1/s1
• InChIKey: JSZIBSWLTMXPGF-DUSLRRAJSA-N
• XLogP: 3.02
• TPSA: 129.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 118982740) is 8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-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-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N5CCCC(O)C5)nc4)ncn3)cccc12.

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

The InChIKey is JSZIBSWLTMXPGF-DUSLRRAJSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-17(20-6-3-7-21-22(26(37)28-2)8-9-29-25(20)21)12-30-24-11-23(33-16-34-24)18-13-31-27(32-14-18)35-10-4-5-19(36)15-35/h3,6-9,11,13-14,16-17,19,36H,4-5,10,12,15H2,1-2H3,(H,28,37)(H,30,33,34)/t17-,19?/m1/s1.

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

8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).