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

C18H14ClN5O — CID 73057136

IUPAC4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIInChI=1S/C18H14ClN5O/c1-10-2-3-11(19)6-13(10)14-7-24(8-15(14)16(20)25)18-12-4-5-21-17(12)22-9-23-18/h2-9H,1H3,(H2,20,25)(H,21,22,23)
InChIKeyRKUFUTNRBJSUDP-UHFFFAOYSA-N
MW351.80 g/mol
LogP3.48
Rot. Bonds3

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

4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide (PubChem CID 73057136) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide
PubChem CID73057136
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIInChI=1S/C18H14ClN5O/c1-10-2-3-11(19)6-13(10)14-7-24(8-15(14)16(20)25)18-12-4-5-21-17(12)22-9-23-18/h2-9H,1H3,(H2,20,25)(H,21,22,23)
InChIKeyRKUFUTNRBJSUDP-UHFFFAOYSA-N
XLogP3.48
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide (CID 73057136) is 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C(N)=O.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide?
The InChIKey is RKUFUTNRBJSUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-10-2-3-11(19)6-13(10)14-7-24(8-15(14)16(20)25)18-12-4-5-21-17(12)22-9-23-18/h2-9H,1H3,(H2,20,25)(H,21,22,23).
What are the key properties of 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide?
4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide has a molecular weight of 351.80 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 73057136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).