(Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile

C17H14N4O — CID 118236704

IUPAC(Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
SMILESN#C/C=C\c1c[nH]c2ncnc(OCCc3ccccc3)c12
InChIInChI=1S/C17H14N4O/c18-9-4-7-14-11-19-16-15(14)17(21-12-20-16)22-10-8-13-5-2-1-3-6-13/h1-7,11-12H,8,10H2,(H,19,20,21)/b7-4-
InChIKeyPLFRMQJDZOVTTK-DAXSKMNVSA-N
MW290.33 g/mol
LogP3.12
Rot. Bonds5

About (Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile

(Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile (PubChem CID 118236704) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is (Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
PubChem CID118236704
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name(Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
SMILESN#C/C=C\c1c[nH]c2ncnc(OCCc3ccccc3)c12
InChIInChI=1S/C17H14N4O/c18-9-4-7-14-11-19-16-15(14)17(21-12-20-16)22-10-8-13-5-2-1-3-6-13/h1-7,11-12H,8,10H2,(H,19,20,21)/b7-4-
InChIKeyPLFRMQJDZOVTTK-DAXSKMNVSA-N
XLogP3.12
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 73052068
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 123411198
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 118236827
2-fluoro-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 118236895
1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 123956787
N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide
CID 154333338
2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 118236693
3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123430795
(E)-3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051908
4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 123668416
N-ethenylsulfanyl-4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-amine
CID 123388995
3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123472897

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile (CID 118236704) is (Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile is N#C/C=C\c1c[nH]c2ncnc(OCCc3ccccc3)c12.
What is the InChIKey of (Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The InChIKey is PLFRMQJDZOVTTK-DAXSKMNVSA-N. The full InChI is InChI=1S/C17H14N4O/c18-9-4-7-14-11-19-16-15(14)17(21-12-20-16)22-10-8-13-5-2-1-3-6-13/h1-7,11-12H,8,10H2,(H,19,20,21)/b7-4-.
What are the key properties of (Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
(Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile has a molecular weight of 290.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile is sourced from PubChem (CID 118236704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).