N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide

C21H22N6O4S — CID 50926828

IUPACN-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc(OC)c1
InChIInChI=1S/C21H22N6O4S/c1-30-15-7-14(8-16(9-15)31-2)24-19(28)11-32-20-10-18(22-12-23-20)27-6-5-17(26-27)21(29)25-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyNUZLWFWKLVUFIZ-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.30
Rot. Bonds9

About N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide

N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide (PubChem CID 50926828) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide
PubChem CID50926828
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc(OC)c1
InChIInChI=1S/C21H22N6O4S/c1-30-15-7-14(8-16(9-15)31-2)24-19(28)11-32-20-10-18(22-12-23-20)27-6-5-17(26-27)21(29)25-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyNUZLWFWKLVUFIZ-UHFFFAOYSA-N
XLogP2.30
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide
CID 50926829
N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093252
N-(4-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136600
N-(4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899128
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4798630
N-(3,4-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093249
N-(3-chloro-4-methoxyphenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 50841248
N-(3,4-dimethylphenyl)-2-[6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093333
N-(3,5-dimethoxyphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2708614
N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136680
N-(3,5-dimethoxyphenyl)-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53108933
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 51319417

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide (CID 50926828) is N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide is COc1cc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc(OC)c1.
What is the InChIKey of N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide?
The InChIKey is NUZLWFWKLVUFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-30-15-7-14(8-16(9-15)31-2)24-19(28)11-32-20-10-18(22-12-23-20)27-6-5-17(26-27)21(29)25-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide?
N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 50926828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).