1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate

C25H28N4O4S — CID 159346752

IUPAC1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate
SMILESN#Cc1cc(-c2ccnc(Cc3cccc(CS(=O)NCCO)c3)n2)ccc1OCC1CC1.O
InChIInChI=1S/C25H26N4O3S.H2O/c26-15-22-14-21(6-7-24(22)32-16-18-4-5-18)23-8-9-27-25(29-23)13-19-2-1-3-20(12-19)17-33(31)28-10-11-30;/h1-3,6-9,12,14,18,28,30H,4-5,10-11,13,16-17H2;1H2
InChIKeyPTKMREMHMFKMSR-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.32
Rot. Bonds11

About 1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate

1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate (PubChem CID 159346752) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate.

Molecular Properties

Compound Name1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate
PubChem CID159346752
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate
SMILESN#Cc1cc(-c2ccnc(Cc3cccc(CS(=O)NCCO)c3)n2)ccc1OCC1CC1.O
InChIInChI=1S/C25H26N4O3S.H2O/c26-15-22-14-21(6-7-24(22)32-16-18-4-5-18)23-8-9-27-25(29-23)13-19-2-1-3-20(12-19)17-33(31)28-10-11-30;/h1-3,6-9,12,14,18,28,30H,4-5,10-11,13,16-17H2;1H2
InChIKeyPTKMREMHMFKMSR-UHFFFAOYSA-N
XLogP2.32
TPSA139.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-cyano-4-[2-[[3-(2-hydroxyethylsulfinamoylmethyl)phenyl]methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide;hydrate
CID 159151870
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-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158933140
5-[2-[[3-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159864422
5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile
CID 71520896
2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114773
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 158935138
5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159706316
5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 148647912
1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 162152538
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfinamide;hydrate
CID 159744578

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate?
The IUPAC name of 1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate (CID 159346752) is 1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate.
What is the SMILES notation for 1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate?
The canonical SMILES for 1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate is N#Cc1cc(-c2ccnc(Cc3cccc(CS(=O)NCCO)c3)n2)ccc1OCC1CC1.O.
What is the InChIKey of 1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate?
The InChIKey is PTKMREMHMFKMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S.H2O/c26-15-22-14-21(6-7-24(22)32-16-18-4-5-18)23-8-9-27-25(29-23)13-19-2-1-3-20(12-19)17-33(31)28-10-11-30;/h1-3,6-9,12,14,18,28,30H,4-5,10-11,13,16-17H2;1H2.
What are the key properties of 1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate?
1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate has a molecular weight of 480.59 g/mol, XLogP of 2.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate is sourced from PubChem (CID 159346752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).