1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C32H37FN6O3 — CID 176799700

About 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 176799700) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 176799700
• Molecular Formula: C32H37FN6O3
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.29
• IUPAC Name: 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc(-c3cccc(F)c3)n2)CC1
• InChI: InChI=1S/C32H37FN6O3/c1-21(40)37-14-10-26(11-15-37)34-30-18-27(35-31(36-30)23-7-4-8-25(33)17-23)32(42)39-16-12-28(29(41)20-39)38-13-9-22-5-2-3-6-24(22)19-38/h2-8,17-18,26,28-29,41H,9-16,19-20H2,1H3,(H,34,35,36)/t28-,29-/m0/s1
• InChIKey: MUQRTWZQANXRHB-VMPREFPWSA-N
• XLogP: 3.34
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 176799700) is 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc(-c3cccc(F)c3)n2)CC1.

What is the InChIKey of 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is MUQRTWZQANXRHB-VMPREFPWSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-21(40)37-14-10-26(11-15-37)34-30-18-27(35-31(36-30)23-7-4-8-25(33)17-23)32(42)39-16-12-28(29(41)20-39)38-13-9-22-5-2-3-6-24(22)19-38/h2-8,17-18,26,28-29,41H,9-16,19-20H2,1H3,(H,34,35,36)/t28-,29-/m0/s1.

What are the key properties of 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 572.69 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(3-fluorophenyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 176799700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).