2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

C31H34FN7O2 — CID 172532229

About 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532229) has the molecular formula C31H34FN7O2 and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
• PubChem CID: 172532229
• Molecular Formula: C31H34FN7O2
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.28
• IUPAC Name: 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
• SMILES: Cc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCC[C@H](O)C5)n4)cc3F)[C@@H]3CCCNC3)c12
• InChI: InChI=1S/C31H34FN7O2/c1-20-5-2-6-21-11-14-34-29(28(20)21)39(23-7-3-13-33-18-23)30(41)25-10-9-22(17-26(25)32)36-31-35-15-12-27(37-31)38-16-4-8-24(40)19-38/h2,5-6,9-12,14-15,17,23-24,33,40H,3-4,7-8,13,16,18-19H2,1H3,(H,35,36,37)/t23-,24+/m1/s1
• InChIKey: LXMKXZDMSHEGDN-RPWUZVMVSA-N
• XLogP: 4.58
• TPSA: 106.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The IUPAC name of 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172532229) is 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

What is the SMILES notation for 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The canonical SMILES for 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCC[C@H](O)C5)n4)cc3F)[C@@H]3CCCNC3)c12.

What is the InChIKey of 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The InChIKey is LXMKXZDMSHEGDN-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H34FN7O2/c1-20-5-2-6-21-11-14-34-29(28(20)21)39(23-7-3-13-33-18-23)30(41)25-10-9-22(17-26(25)32)36-31-35-15-12-27(37-31)38-16-4-8-24(40)19-38/h2,5-6,9-12,14-15,17,23-24,33,40H,3-4,7-8,13,16,18-19H2,1H3,(H,35,36,37)/t23-,24+/m1/s1.

What are the key properties of 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 555.66 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).