5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one

C32H38FN5O3 — CID 67535206

About 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one

5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one (PubChem CID 67535206) has the molecular formula C32H38FN5O3 and a molecular weight of 559.69 g/mol. Its IUPAC name is 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one
• PubChem CID: 67535206
• Molecular Formula: C32H38FN5O3
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.30
• IUPAC Name: 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cnc(=O)[nH]c4)cc3)C2)c(C)c2cccc(F)c21
• InChI: InChI=1S/C32H38FN5O3/c1-21-27-7-3-8-28(33)31(27)38(14-5-15-41-2)30(21)24-6-4-13-37(20-24)29(39)17-26(34)16-22-9-11-23(12-10-22)25-18-35-32(40)36-19-25/h3,7-12,18-19,24,26H,4-6,13-17,20,34H2,1-2H3,(H,35,36,40)/t24?,26-/m1/s1
• InChIKey: MRVNEFFJZATKQG-JUERFOTFSA-N
• XLogP: 4.54
• TPSA: 106.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one?

The IUPAC name of 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one (CID 67535206) is 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one.

What is the SMILES notation for 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one?

The canonical SMILES for 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cnc(=O)[nH]c4)cc3)C2)c(C)c2cccc(F)c21.

What is the InChIKey of 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one?

The InChIKey is MRVNEFFJZATKQG-JUERFOTFSA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-21-27-7-3-8-28(33)31(27)38(14-5-15-41-2)30(21)24-6-4-13-37(20-24)29(39)17-26(34)16-22-9-11-23(12-10-22)25-18-35-32(40)36-19-25/h3,7-12,18-19,24,26H,4-6,13-17,20,34H2,1-2H3,(H,35,36,40)/t24?,26-/m1/s1.

What are the key properties of 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one?

5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one has a molecular weight of 559.69 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 67535206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).