3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide

C19H16ClN5O — CID 133081487

IUPAC3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
SMILESCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)n(C)c1C(N)=O
InChIInChI=1S/C19H16ClN5O/c1-10-3-4-11(20)7-13(10)14-8-15(25(2)17(14)18(21)26)16-12-5-6-22-19(12)24-9-23-16/h3-9H,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyJRZIOAGRVVKSCG-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.69
Rot. Bonds3

About 3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide

3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide (PubChem CID 133081487) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
PubChem CID133081487
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
SMILESCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)n(C)c1C(N)=O
InChIInChI=1S/C19H16ClN5O/c1-10-3-4-11(20)7-13(10)14-8-15(25(2)17(14)18(21)26)16-12-5-6-22-19(12)24-9-23-16/h3-9H,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyJRZIOAGRVVKSCG-UHFFFAOYSA-N
XLogP3.69
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide (CID 133081487) is 3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide is Cc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)n(C)c1C(N)=O.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The InChIKey is JRZIOAGRVVKSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-10-3-4-11(20)7-13(10)14-8-15(25(2)17(14)18(21)26)16-12-5-6-22-19(12)24-9-23-16/h3-9H,1-2H3,(H2,21,26)(H,22,23,24).
What are the key properties of 3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide has a molecular weight of 365.82 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 133081487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).