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

C19H14ClN5 — CID 142767697

IUPAC1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile
SMILESCCc1ccc(Cl)cc1-n1cc(C#N)c(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C19H14ClN5/c1-2-12-3-4-14(20)7-17(12)25-9-13(8-21)16(10-25)18-15-5-6-22-19(15)24-11-23-18/h3-7,9-11H,2H2,1H3,(H,22,23,24)
InChIKeyVMAXQSBKBMWDFO-UHFFFAOYSA-N
MW347.81 g/mol
LogP4.50
Rot. Bonds3

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

1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile (PubChem CID 142767697) has the molecular formula C19H14ClN5 and a molecular weight of 347.81 g/mol. Its IUPAC name is 1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile
PubChem CID142767697
Molecular FormulaC19H14ClN5
Molecular Weight347.81 g/mol
Exact Mass347.09
IUPAC Name1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile
SMILESCCc1ccc(Cl)cc1-n1cc(C#N)c(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C19H14ClN5/c1-2-12-3-4-14(20)7-17(12)25-9-13(8-21)16(10-25)18-15-5-6-22-19(15)24-11-23-18/h3-7,9-11H,2H2,1H3,(H,22,23,24)
InChIKeyVMAXQSBKBMWDFO-UHFFFAOYSA-N
XLogP4.50
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile?
The IUPAC name of 1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile (CID 142767697) is 1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile is CCc1ccc(Cl)cc1-n1cc(C#N)c(-c2ncnc3[nH]ccc23)c1.
What is the InChIKey of 1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile?
The InChIKey is VMAXQSBKBMWDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5/c1-2-12-3-4-14(20)7-17(12)25-9-13(8-21)16(10-25)18-15-5-6-22-19(15)24-11-23-18/h3-7,9-11H,2H2,1H3,(H,22,23,24).
What are the key properties of 1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile?
1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile has a molecular weight of 347.81 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile is sourced from PubChem (CID 142767697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).