4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one

C26H28FN3O4 — CID 146447197

About 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one

4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447197) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146447197
• Molecular Formula: C26H28FN3O4
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.21
• IUPAC Name: 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: C[C@@H](CF)NCC(Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(C(O)CO)cc2)cc1
• InChI: InChI=1S/C26H28FN3O4/c1-17(13-27)28-14-22(12-23-25(33)26(34)30-16-29-23)20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)24(32)15-31/h4-11,16-17,22,24,28,31-33H,12-15H2,1H3,(H,29,30,34)/t17-,22?,24?/m0/s1
• InChIKey: RDCRACOXPKBHNK-QBHLMBNYSA-N
• XLogP: 2.17
• TPSA: 118.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
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-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447197) is 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The canonical SMILES for 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one is C[C@@H](CF)NCC(Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(C(O)CO)cc2)cc1.

What is the InChIKey of 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The InChIKey is RDCRACOXPKBHNK-QBHLMBNYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-17(13-27)28-14-22(12-23-25(33)26(34)30-16-29-23)20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)24(32)15-31/h4-11,16-17,22,24,28,31-33H,12-15H2,1H3,(H,29,30,34)/t17-,22?,24?/m0/s1.

What are the key properties of 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one?

4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 465.53 g/mol, XLogP of 2.17, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).