Pulrodemstat

C24H23F2N5O2 — CID 118483201

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F
InChIInChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
InChIKeyNBAIXBAUHIQQGF-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.20
Rot. Bonds4

About Pulrodemstat

Pulrodemstat (PubChem CID 118483201) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound NamePulrodemstat
PubChem CID118483201
Molecular FormulaC24H23F2N5O2
Molecular Weight451.50 g/mol
Exact Mass451.18
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F
InChIInChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
InChIKeyNBAIXBAUHIQQGF-UHFFFAOYSA-N
XLogP2.20
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity860

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(Cyclohexylamino)-4-hydroxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 135434904
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
US10023543, Example 27
CID 118483082
US10023543, Example 53
CID 118483087
US10023543, Example 22
CID 118483089
US10023543, Example 111
CID 118483092

Frequently Asked Questions

What is the IUPAC name of Pulrodemstat?
The IUPAC name of Pulrodemstat (CID 118483201) is 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for Pulrodemstat?
The canonical SMILES for Pulrodemstat is CN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F.
What is the InChIKey of Pulrodemstat?
The InChIKey is NBAIXBAUHIQQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3.
What are the key properties of Pulrodemstat?
Pulrodemstat has a molecular weight of 451.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Pulrodemstat is sourced from PubChem (CID 118483201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).