3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one

C28H37N5O3 — CID 134451338

About 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one

3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one (PubChem CID 134451338) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one
• PubChem CID: 134451338
• Molecular Formula: C28H37N5O3
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.29
• IUPAC Name: 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one
• SMILES: C#C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN3CC[C@H](C)C3)cc2=O)CC1)c1ccccc1
• InChI: InChI=1S/C28H37N5O3/c1-3-23(24-7-5-4-6-8-24)17-26(34)32-14-10-28(36,11-15-32)20-33-21-30-25(18-27(33)35)29-12-16-31-13-9-22(2)19-31/h1,4-8,18,21-23,29,36H,9-17,19-20H2,2H3/t22-,23+/m0/s1
• InChIKey: JCWJDEPVIHFYAI-XZOQPEGZSA-N
• XLogP: 2.16
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one (CID 134451338) is 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one is C#C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN3CC[C@H](C)C3)cc2=O)CC1)c1ccccc1.

What is the InChIKey of 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one?

The InChIKey is JCWJDEPVIHFYAI-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-3-23(24-7-5-4-6-8-24)17-26(34)32-14-10-28(36,11-15-32)20-33-21-30-25(18-27(33)35)29-12-16-31-13-9-22(2)19-31/h1,4-8,18,21-23,29,36H,9-17,19-20H2,2H3/t22-,23+/m0/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one?

3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one has a molecular weight of 491.64 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one is sourced from PubChem (CID 134451338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).