US10023543, Example 53

C24H24FN5O2 — CID 118483087

IUPAC2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)C(=C(N=C1NC2CCNCC2)C3=CC(=C(C=C3)C#N)F)C4=CC=C(C=C4)OC
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
MW433.50 g/mol
LogP2.50
Rot. Bonds5

About US10023543, Example 53

US10023543, Example 53 (PubChem CID 118483087) has the molecular formula C24H24FN5O2 and a molecular weight of 433.50 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 NameUS10023543, Example 53
PubChem CID118483087
Molecular FormulaC24H24FN5O2
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(piperidin-4-ylamino)pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)C(=C(N=C1NC2CCNCC2)C3=CC(=C(C=C3)C#N)F)C4=CC=C(C=C4)OC
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
XLogP2.50
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity804

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze US10023543, Example 53 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 US10023543, Example 53?
The IUPAC name of US10023543, Example 53 (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 US10023543, Example 53?
The canonical SMILES for US10023543, Example 53 is CN1C(=O)C(=C(N=C1NC2CCNCC2)C3=CC(=C(C=C3)C#N)F)C4=CC=C(C=C4)OC.
What is the InChIKey of US10023543, Example 53?
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 US10023543, Example 53?
US10023543, Example 53 has a molecular weight of 433.50 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US10023543, Example 53 is sourced from PubChem (CID 118483087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).