3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

C24H24N8O3S — CID 68757818

IUPAC3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESN#CCC1(n2cc(-c3ccnc(Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)n3)cn2)CC(C#N)C1
InChIInChI=1S/C24H24N8O3S/c25-7-6-24(13-18(14-24)15-26)32-17-19(16-28-32)22-5-8-27-23(30-22)29-20-1-3-21(4-2-20)36(33,34)31-9-11-35-12-10-31/h1-5,8,16-18H,6,9-14H2,(H,27,29,30)
InChIKeyAKRCYJHVQNYMFU-UHFFFAOYSA-N
MW504.58 g/mol
LogP2.65
Rot. Bonds7

About 3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 68757818) has the molecular formula C24H24N8O3S and a molecular weight of 504.58 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID68757818
Molecular FormulaC24H24N8O3S
Molecular Weight504.58 g/mol
Exact Mass504.17
IUPAC Name3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESN#CCC1(n2cc(-c3ccnc(Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)n3)cn2)CC(C#N)C1
InChIInChI=1S/C24H24N8O3S/c25-7-6-24(13-18(14-24)15-26)32-17-19(16-28-32)22-5-8-27-23(30-22)29-20-1-3-21(4-2-20)36(33,34)31-9-11-35-12-10-31/h1-5,8,16-18H,6,9-14H2,(H,27,29,30)
InChIKeyAKRCYJHVQNYMFU-UHFFFAOYSA-N
XLogP2.65
TPSA149.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 58014333
4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
CID 58014600
2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014413
2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
CID 58014446
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014558
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014452
4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 58014609
3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014584
N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 25061682
N-(1-methylpiperidin-4-yl)-4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine
CID 54586041
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315
5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
CID 166995595

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 68757818) is 3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is N#CCC1(n2cc(-c3ccnc(Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)n3)cn2)CC(C#N)C1.
What is the InChIKey of 3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is AKRCYJHVQNYMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O3S/c25-7-6-24(13-18(14-24)15-26)32-17-19(16-28-32)22-5-8-27-23(30-22)29-20-1-3-21(4-2-20)36(33,34)31-9-11-35-12-10-31/h1-5,8,16-18H,6,9-14H2,(H,27,29,30).
What are the key properties of 3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 504.58 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 68757818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).