N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide

C22H23N7O2 — CID 154930950

IUPACN-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CCCOC3)c2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIInChI=1S/C22H23N7O2/c1-15-11-25-22(27-18-12-26-29(13-18)19-3-2-10-31-14-19)28-20(15)16-4-6-17(7-5-16)21(30)24-9-8-23/h4-7,11-13,19H,2-3,9-10,14H2,1H3,(H,24,30)(H,25,27,28)
InChIKeyHDQZYAHCFZMOJQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.00
Rot. Bonds6

About N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (PubChem CID 154930950) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
PubChem CID154930950
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CCCOC3)c2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIInChI=1S/C22H23N7O2/c1-15-11-25-22(27-18-12-26-29(13-18)19-3-2-10-31-14-19)28-20(15)16-4-6-17(7-5-16)21(30)24-9-8-23/h4-7,11-13,19H,2-3,9-10,14H2,1H3,(H,24,30)(H,25,27,28)
InChIKeyHDQZYAHCFZMOJQ-UHFFFAOYSA-N
XLogP3.00
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.00
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

tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930907
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982
N-(1-cyanocyclopropyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928146
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
CID 87602363
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928116
4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 167618071
N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154940246
1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
CID 150342470
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601564
methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate
CID 175147638

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (CID 154930950) is N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is Cc1cnc(Nc2cnn(C3CCCOC3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is HDQZYAHCFZMOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-15-11-25-22(27-18-12-26-29(13-18)19-3-2-10-31-14-19)28-20(15)16-4-6-17(7-5-16)21(30)24-9-8-23/h4-7,11-13,19H,2-3,9-10,14H2,1H3,(H,24,30)(H,25,27,28).
What are the key properties of N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 417.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 154930950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).