1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile

C25H25FN4O — CID 118443871

IUPAC1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile
SMILESCC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(C3(C#N)CCC3)cc2F)cn1
InChIInChI=1S/C25H25FN4O/c1-23(2,3)25(31,19-13-28-16-29-14-19)22-8-5-17(12-30-22)20-7-6-18(11-21(20)26)24(15-27)9-4-10-24/h5-8,11-14,16,31H,4,9-10H2,1-3H3
InChIKeyMNFAVRLGWSHBTO-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.90
Rot. Bonds4

About 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile

1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 118443871) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile
PubChem CID118443871
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile
SMILESCC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(C3(C#N)CCC3)cc2F)cn1
InChIInChI=1S/C25H25FN4O/c1-23(2,3)25(31,19-13-28-16-29-14-19)22-8-5-17(12-30-22)20-7-6-18(11-21(20)26)24(15-27)9-4-10-24/h5-8,11-14,16,31H,4,9-10H2,1-3H3
InChIKeyMNFAVRLGWSHBTO-UHFFFAOYSA-N
XLogP4.90
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile with MolForge

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Related Compounds

4-[[4-[(4-Tert-butylphenyl)-hydroxy-methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56657910
4-[[4-[1-Hydroxy-1-(p-tolyl)ethyl]pyrimidin-2-yl]amino]benzonitrile
CID 86279210
4-[[4-[1-(4-Tert-butylphenyl)-1-hydroxy-ethyl]pyrimidin-2-yl]amino]benzonitrile
CID 86577861
4-[[4-(1-Hydroxy-1-phenyl-ethyl)pyrimidin-2-yl]amino]benzonitrile
CID 86577895
4-[[4-[1-(3-Fluorophenyl)-1-hydroxy-ethyl]pyrimidin-2-yl]amino]benzonitrile
CID 86577971
4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile
CID 162663498
4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile
CID 162670452
4-[4-[[2-(4-Cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-fluorophenyl]benzonitrile
CID 162671423
4-(4-Fluorophenyl)-1-(4-methylpyrimidin-2-YL)piperidin-4-OL
CID 72851395
1-[4-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol
CID 118307557
1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]cyclobutan-1-ol
CID 119098893
US11584732, Example 25
CID 152811651

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile (CID 118443871) is 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile is CC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(C3(C#N)CCC3)cc2F)cn1.
What is the InChIKey of 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile?
The InChIKey is MNFAVRLGWSHBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-23(2,3)25(31,19-13-28-16-29-14-19)22-8-5-17(12-30-22)20-7-6-18(11-21(20)26)24(15-27)9-4-10-24/h5-8,11-14,16,31H,4,9-10H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile?
1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 416.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[6-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)-3-pyridinyl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 118443871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).