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

C18H14ClN5O — CID 90035164

IUPAC3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(N)=O
InChIInChI=1S/C18H14ClN5O/c1-9-2-3-10(19)6-12(9)13-7-14(24-16(13)17(20)25)15-11-4-5-21-18(11)23-8-22-15/h2-8,24H,1H3,(H2,20,25)(H,21,22,23)
InChIKeyLEVQVJSXOOHXKL-UHFFFAOYSA-N
MW351.80 g/mol
LogP3.68
Rot. Bonds3

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

3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 90035164) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID90035164
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(N)=O
InChIInChI=1S/C18H14ClN5O/c1-9-2-3-10(19)6-12(9)13-7-14(24-16(13)17(20)25)15-11-4-5-21-18(11)23-8-22-15/h2-8,24H,1H3,(H2,20,25)(H,21,22,23)
InChIKeyLEVQVJSXOOHXKL-UHFFFAOYSA-N
XLogP3.68
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (CID 90035164) is 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide is Cc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(N)=O.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is LEVQVJSXOOHXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-9-2-3-10(19)6-12(9)13-7-14(24-16(13)17(20)25)15-11-4-5-21-18(11)23-8-22-15/h2-8,24H,1H3,(H2,20,25)(H,21,22,23).
What are the key properties of 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 351.80 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90035164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).