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

C29H32F2N4O3 — CID 146447417

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

4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447417) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146447417
• Molecular Formula: C29H32F2N4O3
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: O=c1[nH]cnc(C[C@H](CNCCCF)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2F)c1O
• InChI: InChI=1S/C29H32F2N4O3/c30-10-1-11-32-18-24(17-27-28(36)29(37)34-20-33-27)25-9-8-22(16-26(25)31)5-2-21-3-6-23(7-4-21)19-35-12-14-38-15-13-35/h3-4,6-9,16,20,24,32,36H,1,10-15,17-19H2,(H,33,34,37)/t24-/m1/s1
• InChIKey: DZTCFPJFWLOPJK-XMMPIXPASA-N
• XLogP: 3.12
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447417) is 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(C[C@H](CNCCCF)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2F)c1O.

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

The InChIKey is DZTCFPJFWLOPJK-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32F2N4O3/c30-10-1-11-32-18-24(17-27-28(36)29(37)34-20-33-27)25-9-8-22(16-26(25)31)5-2-21-3-6-23(7-4-21)19-35-12-14-38-15-13-35/h3-4,6-9,16,20,24,32,36H,1,10-15,17-19H2,(H,33,34,37)/t24-/m1/s1.

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

4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 522.60 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).