N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate

C25H27N5O4S — CID 159151870

IUPACN-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate
SMILESN#Cc1cc(-c2ccnc(Cc3cccc(CS(=O)NCCO)c3)n2)ccc1NC(=O)C1CC1.O
InChIInChI=1S/C25H25N5O3S.H2O/c26-15-21-14-20(6-7-22(21)30-25(32)19-4-5-19)23-8-9-27-24(29-23)13-17-2-1-3-18(12-17)16-34(33)28-10-11-31;/h1-3,6-9,12,14,19,28,31H,4-5,10-11,13,16H2,(H,30,32);1H2
InChIKeyZZLIZIPTHXGYSF-UHFFFAOYSA-N
MW493.59 g/mol
LogP1.88
Rot. Bonds10

About N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate

N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate (PubChem CID 159151870) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate.

Molecular Properties

Compound NameN-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate
PubChem CID159151870
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC NameN-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate
SMILESN#Cc1cc(-c2ccnc(Cc3cccc(CS(=O)NCCO)c3)n2)ccc1NC(=O)C1CC1.O
InChIInChI=1S/C25H25N5O3S.H2O/c26-15-21-14-20(6-7-22(21)30-25(32)19-4-5-19)23-8-9-27-24(29-23)13-17-2-1-3-18(12-17)16-34(33)28-10-11-31;/h1-3,6-9,12,14,19,28,31H,4-5,10-11,13,16H2,(H,30,32);1H2
InChIKeyZZLIZIPTHXGYSF-UHFFFAOYSA-N
XLogP1.88
TPSA159.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate 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

1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate
CID 159346752
N-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 160740367
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
N-[2-cyano-4-[2-[[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 66571679
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 149142313
5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 161067864
2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 159934983
5-[2-[[3-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159864422
N-[2-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 159717900
N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide
CID 162226109
5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158933140
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 158935138

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate?
The IUPAC name of N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate (CID 159151870) is N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate.
What is the SMILES notation for N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate?
The canonical SMILES for N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate is N#Cc1cc(-c2ccnc(Cc3cccc(CS(=O)NCCO)c3)n2)ccc1NC(=O)C1CC1.O.
What is the InChIKey of N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate?
The InChIKey is ZZLIZIPTHXGYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S.H2O/c26-15-21-14-20(6-7-22(21)30-25(32)19-4-5-19)23-8-9-27-24(29-23)13-17-2-1-3-18(12-17)16-34(33)28-10-11-31;/h1-3,6-9,12,14,19,28,31H,4-5,10-11,13,16H2,(H,30,32);1H2.
What are the key properties of N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate?
N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate has a molecular weight of 493.59 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate is sourced from PubChem (CID 159151870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).