(2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol

C29H34N4O2 — CID 171854706

About (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol

(2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol (PubChem CID 171854706) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol.

Molecular Properties

• Compound Name: (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol
• PubChem CID: 171854706
• Molecular Formula: C29H34N4O2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.27
• IUPAC Name: (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol
• SMILES: Cc1cc([C@@](C)(O)C#Cc2cncc([C@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)ncn1
• InChI: InChI=1S/C29H34N4O2/c1-20(2)23-7-9-24(10-8-23)29(35,27(4)17-33(6)18-27)25-14-22(15-30-16-25)11-12-28(5,34)26-13-21(3)31-19-32-26/h7-10,13-16,19-20,34-35H,17-18H2,1-6H3/t28-,29+/m0/s1
• InChIKey: RKHNBIZURXPLCP-URLMMPGGSA-N
• XLogP: 3.75
• TPSA: 82.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
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 (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol?

The IUPAC name of (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol (CID 171854706) is (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol.

What is the SMILES notation for (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol?

The canonical SMILES for (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol is Cc1cc([C@@](C)(O)C#Cc2cncc([C@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)ncn1.

What is the InChIKey of (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol?

The InChIKey is RKHNBIZURXPLCP-URLMMPGGSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-20(2)23-7-9-24(10-8-23)29(35,27(4)17-33(6)18-27)25-14-22(15-30-16-25)11-12-28(5,34)26-13-21(3)31-19-32-26/h7-10,13-16,19-20,34-35H,17-18H2,1-6H3/t28-,29+/m0/s1.

What are the key properties of (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol?

(2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol has a molecular weight of 470.62 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol is sourced from PubChem (CID 171854706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).