4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide

C20H22ClN7O2 — CID 172590135

IUPAC4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2ncc(Cl)c(-c3cnn(-c4ccc(=O)[nH]c4)c3)n2)CC1
InChIInChI=1S/C20H22ClN7O2/c1-22-19(30)12-2-4-14(5-3-12)26-20-24-10-16(21)18(27-20)13-8-25-28(11-13)15-6-7-17(29)23-9-15/h6-12,14H,2-5H2,1H3,(H,22,30)(H,23,29)(H,24,26,27)
InChIKeyDIRMVWGWPYXNPY-UHFFFAOYSA-N
MW427.90 g/mol
LogP2.39
Rot. Bonds5

About 4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide

4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide (PubChem CID 172590135) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide
PubChem CID172590135
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC Name4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2ncc(Cl)c(-c3cnn(-c4ccc(=O)[nH]c4)c3)n2)CC1
InChIInChI=1S/C20H22ClN7O2/c1-22-19(30)12-2-4-14(5-3-12)26-20-24-10-16(21)18(27-20)13-8-25-28(11-13)15-6-7-17(29)23-9-15/h6-12,14H,2-5H2,1H3,(H,22,30)(H,23,29)(H,24,26,27)
InChIKeyDIRMVWGWPYXNPY-UHFFFAOYSA-N
XLogP2.39
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172590009
4-[[5-chloro-4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide
CID 172592466
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
N-[4-[[5-chloro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172590903
2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172591552
1-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 172590781
1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one
CID 172591905
cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172590226
2-[4-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]-1-methylpyrazol-5-yl]ethanol
CID 156817339
cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590648
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one
CID 129053407
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide;hydrochloride
CID 118418007

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide (CID 172590135) is 4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(Nc2ncc(Cl)c(-c3cnn(-c4ccc(=O)[nH]c4)c3)n2)CC1.
What is the InChIKey of 4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide?
The InChIKey is DIRMVWGWPYXNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c1-22-19(30)12-2-4-14(5-3-12)26-20-24-10-16(21)18(27-20)13-8-25-28(11-13)15-6-7-17(29)23-9-15/h6-12,14H,2-5H2,1H3,(H,22,30)(H,23,29)(H,24,26,27).
What are the key properties of 4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide?
4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide has a molecular weight of 427.90 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[1-(6-oxo-1H-pyridin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 172590135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).