4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

C30H33FN4O3 — CID 146447225

About 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447225) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146447225
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: O=c1[nH]cnc(C[C@H](CNC2CC(F)C2)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
• InChI: InChI=1S/C30H33FN4O3/c31-26-16-27(17-26)32-18-25(15-28-29(36)30(37)34-20-33-28)24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)19-35-11-13-38-14-12-35/h3-10,20,25-27,32,36H,11-19H2,(H,33,34,37)/t25-,26?,27?/m1/s1
• InChIKey: FPLMXXPUXBZLQI-FKDZAPPDSA-N
• XLogP: 3.12
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447225) is 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(C[C@H](CNC2CC(F)C2)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O.

What is the InChIKey of 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The InChIKey is FPLMXXPUXBZLQI-FKDZAPPDSA-N. The full InChI is InChI=1S/C30H33FN4O3/c31-26-16-27(17-26)32-18-25(15-28-29(36)30(37)34-20-33-28)24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)19-35-11-13-38-14-12-35/h3-10,20,25-27,32,36H,11-19H2,(H,33,34,37)/t25-,26?,27?/m1/s1.

What are the key properties of 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 516.62 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).