2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile

C19H16ClN5 — CID 118129398

IUPAC2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile
SMILESCCc1ccc(Cl)cc1-c1[nH]c(-c2ncnc3c2CCN3)cc1C#N
InChIInChI=1S/C19H16ClN5/c1-2-11-3-4-13(20)8-15(11)17-12(9-21)7-16(25-17)18-14-5-6-22-19(14)24-10-23-18/h3-4,7-8,10,25H,2,5-6H2,1H3,(H,22,23,24)
InChIKeyUOXCLGNYRPWUMJ-UHFFFAOYSA-N
MW349.83 g/mol
LogP4.19
Rot. Bonds3

About 2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile

2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile (PubChem CID 118129398) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is 2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile
PubChem CID118129398
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile
SMILESCCc1ccc(Cl)cc1-c1[nH]c(-c2ncnc3c2CCN3)cc1C#N
InChIInChI=1S/C19H16ClN5/c1-2-11-3-4-13(20)8-15(11)17-12(9-21)7-16(25-17)18-14-5-6-22-19(14)24-10-23-18/h3-4,7-8,10,25H,2,5-6H2,1H3,(H,22,23,24)
InChIKeyUOXCLGNYRPWUMJ-UHFFFAOYSA-N
XLogP4.19
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile (CID 118129398) is 2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile is CCc1ccc(Cl)cc1-c1[nH]c(-c2ncnc3c2CCN3)cc1C#N.
What is the InChIKey of 2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile?
The InChIKey is UOXCLGNYRPWUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c1-2-11-3-4-13(20)8-15(11)17-12(9-21)7-16(25-17)18-14-5-6-22-19(14)24-10-23-18/h3-4,7-8,10,25H,2,5-6H2,1H3,(H,22,23,24).
What are the key properties of 2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile?
2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile has a molecular weight of 349.83 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-ethylphenyl)-5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 118129398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).