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

C13H14N4O — CID 73052068

IUPAC(Z)-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-ARJAWSKDSA-N
MW242.28 g/mol
LogP2.53
Rot. Bonds4

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

(Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile (PubChem CID 73052068) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is (Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
PubChem CID73052068
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name(Z)-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-ARJAWSKDSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile (CID 73052068) is (Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-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 (Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The InChIKey is SPEMUMBPRQTTAA-ARJAWSKDSA-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 (Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
(Z)-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 (Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile is sourced from PubChem (CID 73052068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).