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

C13H14N4O — CID 118236668

IUPAC(E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
SMILESCC(C)COc1ncnc2[nH]cc(/C=C/C#N)c12
InChIInChI=1S/C13H14N4O/c1-9(2)7-18-13-11-10(4-3-5-14)6-15-12(11)16-8-17-13/h3-4,6,8-9H,7H2,1-2H3,(H,15,16,17)/b4-3+
InChIKeySPEMUMBPRQTTAA-ONEGZZNKSA-N
MW242.28 g/mol
LogP2.53
Rot. Bonds4

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

(E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile (PubChem CID 118236668) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is (E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
PubChem CID118236668
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name(E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
SMILESCC(C)COc1ncnc2[nH]cc(/C=C/C#N)c12
InChIInChI=1S/C13H14N4O/c1-9(2)7-18-13-11-10(4-3-5-14)6-15-12(11)16-8-17-13/h3-4,6,8-9H,7H2,1-2H3,(H,15,16,17)/b4-3+
InChIKeySPEMUMBPRQTTAA-ONEGZZNKSA-N
XLogP2.53
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.53
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

(E)-3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
CID 72725389
(E)-3-(4-(sec-butoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
CID 73051743
(E)-3-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 73051744
(E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 73051904
(E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051905
(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051906
(E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051907
(E)-3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-methylacrylamide
CID 73052064
(E)-N-ethyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73052065
(E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73052066
(E)-N,N-dimethyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73052067
(Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 73052068

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile (CID 118236668) is (E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile is CC(C)COc1ncnc2[nH]cc(/C=C/C#N)c12.
What is the InChIKey of (E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The InChIKey is SPEMUMBPRQTTAA-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9(2)7-18-13-11-10(4-3-5-14)6-15-12(11)16-8-17-13/h3-4,6,8-9H,7H2,1-2H3,(H,15,16,17)/b4-3+.
What are the key properties of (E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
(E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile has a molecular weight of 242.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile is sourced from PubChem (CID 118236668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).