N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide

C22H24N8O — CID 154940246

IUPACN-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
SMILESCN1CCC(n2cc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cn2)CC1
InChIInChI=1S/C22H24N8O/c1-29-12-7-19(8-13-29)30-15-18(14-26-30)27-22-25-10-6-20(28-22)16-2-4-17(5-3-16)21(31)24-11-9-23/h2-6,10,14-15,19H,7-8,11-13H2,1H3,(H,24,31)(H,25,27,28)
InChIKeyWCMFOEVUQKHNPD-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.60
Rot. Bonds6

About N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (PubChem CID 154940246) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
PubChem CID154940246
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC NameN-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
SMILESCN1CCC(n2cc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cn2)CC1
InChIInChI=1S/C22H24N8O/c1-29-12-7-19(8-13-29)30-15-18(14-26-30)27-22-25-10-6-20(28-22)16-2-4-17(5-3-16)21(31)24-11-9-23/h2-6,10,14-15,19H,7-8,11-13H2,1H3,(H,24,31)(H,25,27,28)
InChIKeyWCMFOEVUQKHNPD-UHFFFAOYSA-N
XLogP2.60
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982
N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide
CID 25061687
tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
CID 175144382
N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 165161622
N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154930950
N-(cyanomethyl)-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 72715086
N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139341
N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
CID 72714990
N-(1-methylpyrazol-4-yl)-4-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 150212359
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930907

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (CID 154940246) is N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is CN1CCC(n2cc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cn2)CC1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is WCMFOEVUQKHNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-29-12-7-19(8-13-29)30-15-18(14-26-30)27-22-25-10-6-20(28-22)16-2-4-17(5-3-16)21(31)24-11-9-23/h2-6,10,14-15,19H,7-8,11-13H2,1H3,(H,24,31)(H,25,27,28).
What are the key properties of N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 416.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 154940246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).