3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C21H19N7O2 — CID 118172256

IUPAC3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccncn2)c(C)c1-c1c(C(N)=O)nc2ccccc2c1C(N)=O
InChIInChI=1S/C21H19N7O2/c1-11-16(12(2)28(27-11)9-13-7-8-24-10-25-13)18-17(20(22)29)14-5-3-4-6-15(14)26-19(18)21(23)30/h3-8,10H,9H2,1-2H3,(H2,22,29)(H2,23,30)
InChIKeyQNKILTIJVAWORK-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.75
Rot. Bonds5

About 3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118172256) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118172256
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccncn2)c(C)c1-c1c(C(N)=O)nc2ccccc2c1C(N)=O
InChIInChI=1S/C21H19N7O2/c1-11-16(12(2)28(27-11)9-13-7-8-24-10-25-13)18-17(20(22)29)14-5-3-4-6-15(14)26-19(18)21(23)30/h3-8,10H,9H2,1-2H3,(H2,22,29)(H2,23,30)
InChIKeyQNKILTIJVAWORK-UHFFFAOYSA-N
XLogP1.75
TPSA142.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Sotrastaurin
CID 10296883
6-cyclopropyl-N-(1-methyl-3-quinolin-2-ylpyrazol-5-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329353
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 22
CID 44235885
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 24
CID 44235886
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925936
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 20
CID 11486283
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 23
CID 44232694
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 25
CID 44232695
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 27
CID 44235888
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 16
CID 44236353
1-(3-aminopropyl)-8-(3-(2-(dimethylamino)-2-oxoethyl)phenylamino)-N-((2-methylpyridin-4-yl)methyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 46911003
N-(3-carbamoyl-1-methylpyrazol-4-yl)-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 58548277

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118172256) is 3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1nn(Cc2ccncn2)c(C)c1-c1c(C(N)=O)nc2ccccc2c1C(N)=O.
What is the InChIKey of 3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is QNKILTIJVAWORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-11-16(12(2)28(27-11)9-13-7-8-24-10-25-13)18-17(20(22)29)14-5-3-4-6-15(14)26-19(18)21(23)30/h3-8,10H,9H2,1-2H3,(H2,22,29)(H2,23,30).
What are the key properties of 3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 401.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).