2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile

C24H24FN5O2 — CID 118483087

IUPAC2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(NC3CCNCC3)n(C)c2=O)cc1
InChIInChI=1S/C24H24FN5O2/c1-30-23(31)21(15-5-7-19(32-2)8-6-15)22(16-3-4-17(14-26)20(25)13-16)29-24(30)28-18-9-11-27-12-10-18/h3-8,13,18,27H,9-12H2,1-2H3,(H,28,29)
InChIKeySLNMGKBACWYEPQ-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.30
Rot. Bonds5

About 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 118483087) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile
PubChem CID118483087
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(NC3CCNCC3)n(C)c2=O)cc1
InChIInChI=1S/C24H24FN5O2/c1-30-23(31)21(15-5-7-19(32-2)8-6-15)22(16-3-4-17(14-26)20(25)13-16)29-24(30)28-18-9-11-27-12-10-18/h3-8,13,18,27H,9-12H2,1-2H3,(H,28,29)
InChIKeySLNMGKBACWYEPQ-UHFFFAOYSA-N
XLogP3.30
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

Pulrodemstat
CID 118483201
Pulrodemstat besilate
CID 129096972
US10023543, Example 2
CID 118483199
US10023543, Example 5
CID 118490179
6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CID 135476887
2-[2-(3-(R)-Aminopiperidin-1-yl)-5-(2-methoxyphenyl)-6-oxo-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11258527
2-[2-(4-Methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile
CID 134132877
4-Hydroxy-6-(4-methoxyphenyl)-2-(octylamino)pyrimidine-5-carbonitrile
CID 135434906
2-(Cyclohexylamino)-4-hydroxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 135434904
2-(Benzylamino)-4-hydroxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 135434908
3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66685775
4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile
CID 66685790

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile (CID 118483087) is 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(NC3CCNCC3)n(C)c2=O)cc1.
What is the InChIKey of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile?
The InChIKey is SLNMGKBACWYEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-30-23(31)21(15-5-7-19(32-2)8-6-15)22(16-3-4-17(14-26)20(25)13-16)29-24(30)28-18-9-11-27-12-10-18/h3-8,13,18,27H,9-12H2,1-2H3,(H,28,29).
What are the key properties of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 433.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118483087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).