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

C20H18ClN5O — CID 133081488

IUPAC3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
SMILESCCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)n(C)c1C(N)=O
InChIInChI=1S/C20H18ClN5O/c1-3-11-4-5-12(21)8-14(11)15-9-16(26(2)18(15)19(22)27)17-13-6-7-23-20(13)25-10-24-17/h4-10H,3H2,1-2H3,(H2,22,27)(H,23,24,25)
InChIKeyUDPKIQNUNKNHRL-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.95
Rot. Bonds4

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

3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide (PubChem CID 133081488) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
PubChem CID133081488
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
SMILESCCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)n(C)c1C(N)=O
InChIInChI=1S/C20H18ClN5O/c1-3-11-4-5-12(21)8-14(11)15-9-16(26(2)18(15)19(22)27)17-13-6-7-23-20(13)25-10-24-17/h4-10H,3H2,1-2H3,(H2,22,27)(H,23,24,25)
InChIKeyUDPKIQNUNKNHRL-UHFFFAOYSA-N
XLogP3.95
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.95
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-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The IUPAC name of 3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide (CID 133081488) is 3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The canonical SMILES for 3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide is CCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)n(C)c1C(N)=O.
What is the InChIKey of 3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The InChIKey is UDPKIQNUNKNHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-3-11-4-5-12(21)8-14(11)15-9-16(26(2)18(15)19(22)27)17-13-6-7-23-20(13)25-10-24-17/h4-10H,3H2,1-2H3,(H2,22,27)(H,23,24,25).
What are the key properties of 3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethylphenyl)-1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 133081488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).