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

C29H32F2N4O2 — CID 157026597

IUPAC2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(C#CC(C)(O)c3cc(C(F)F)ncn3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C29H32F2N4O2/c1-19(2)21-6-8-22(9-7-21)29(37,27(3)16-35(5)17-27)23-12-20(14-32-15-23)10-11-28(4,36)25-13-24(26(30)31)33-18-34-25/h6-9,12-15,18-19,26,36-37H,16-17H2,1-5H3/t28?,29-/m0/s1
InChIKeyWJEXLETZSHDSGR-XIJSCUBXSA-N
MW506.60 g/mol
LogP4.38
Rot. Bonds6

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

2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol (PubChem CID 157026597) has the molecular formula C29H32F2N4O2 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol
PubChem CID157026597
Molecular FormulaC29H32F2N4O2
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(C#CC(C)(O)c3cc(C(F)F)ncn3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C29H32F2N4O2/c1-19(2)21-6-8-22(9-7-21)29(37,27(3)16-35(5)17-27)23-12-20(14-32-15-23)10-11-28(4,36)25-13-24(26(30)31)33-18-34-25/h6-9,12-15,18-19,26,36-37H,16-17H2,1-5H3/t28?,29-/m0/s1
InChIKeyWJEXLETZSHDSGR-XIJSCUBXSA-N
XLogP4.38
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol with MolForge

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Related Compounds

4-(4-Fluorophenyl)-1-(4-methylpyrimidin-2-YL)piperidin-4-OL
CID 72851395
1-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-phenylpiperidin-4-ol
CID 58073699
1-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-4-phenylpiperidin-4-ol
CID 58073742
4-(5-Methylpyridin-2-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol
CID 56751512
1-[3-Fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile
CID 118443871
(2-Chloro-3-pyridinyl)-(2-methylsulfanylpyrimidin-4-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 135031526
4-Pyridin-3-yl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol
CID 56862416
2-[2-[1-(2-Methyl-pyrimidin-4-yl)-piperidin-4-ylamino]-6-(4-trifluoromethyl-phenyl)-pyrimidin-4-yl]-propan-2-ol
CID 53353337
2-[2-[[1-(2-Methylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
CID 58397924
2-[2-[[1-(6-Methylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
CID 58398041
2-[4-[[2-(Azetidin-1-yl)-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
CID 58972735
2-[2-[(2-Methylpyrimidin-4-yl)-piperidin-4-ylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
CID 67374650

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol?
The IUPAC name of 2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol (CID 157026597) is 2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol.
What is the SMILES notation for 2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol?
The canonical SMILES for 2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol is CC(C)c1ccc([C@](O)(c2cncc(C#CC(C)(O)c3cc(C(F)F)ncn3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol?
The InChIKey is WJEXLETZSHDSGR-XIJSCUBXSA-N. The full InChI is InChI=1S/C29H32F2N4O2/c1-19(2)21-6-8-22(9-7-21)29(37,27(3)16-35(5)17-27)23-12-20(14-32-15-23)10-11-28(4,36)25-13-24(26(30)31)33-18-34-25/h6-9,12-15,18-19,26,36-37H,16-17H2,1-5H3/t28?,29-/m0/s1.
What are the key properties of 2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol?
2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol has a molecular weight of 506.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)pyrimidin-4-yl]-4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-2-ol is sourced from PubChem (CID 157026597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).