4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide

C21H19ClN6O2S — CID 177376565

IUPAC4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(-c2nc(Nc3ccnn3C)ncc2Cl)cs1
InChIInChI=1S/C21H19ClN6O2S/c1-28-18(7-8-25-28)26-21-24-11-15(22)19(27-21)14-9-17(31-12-14)20(29)23-10-13-5-3-4-6-16(13)30-2/h3-9,11-12H,10H2,1-2H3,(H,23,29)(H,24,26,27)
InChIKeyCZWWYXACLGSDDL-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.27
Rot. Bonds7

About 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide

4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 177376565) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID177376565
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC Name4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(-c2nc(Nc3ccnn3C)ncc2Cl)cs1
InChIInChI=1S/C21H19ClN6O2S/c1-28-18(7-8-25-28)26-21-24-11-15(22)19(27-21)14-9-17(31-12-14)20(29)23-10-13-5-3-4-6-16(13)30-2/h3-9,11-12H,10H2,1-2H3,(H,23,29)(H,24,26,27)
InChIKeyCZWWYXACLGSDDL-UHFFFAOYSA-N
XLogP4.27
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
CID 170563493
N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 170563496
2-(2-methoxyphenyl)-N-(2-methylpyrazol-3-yl)acetamide
CID 112536636
2-(4-chloroanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109257832
N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 755236
5-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 20963785
N-[(2-methoxyphenyl)methyl]-5-phenylpyridine-2-carboxamide
CID 110683577
N-[(2-methoxyphenyl)methyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 51305038
3-chloro-4,5-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 2713221
N-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32736162
N-[(2-methoxyphenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 110694211
N-[(2-methoxyphenyl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide
CID 110681416

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 177376565) is 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1ccccc1CNC(=O)c1cc(-c2nc(Nc3ccnn3C)ncc2Cl)cs1.
What is the InChIKey of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is CZWWYXACLGSDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c1-28-18(7-8-25-28)26-21-24-11-15(22)19(27-21)14-9-17(31-12-14)20(29)23-10-13-5-3-4-6-16(13)30-2/h3-9,11-12H,10H2,1-2H3,(H,23,29)(H,24,26,27).
What are the key properties of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide?
4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 454.94 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 177376565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).