(E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile

C26H23N5O — CID 11962479

IUPAC(E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile
SMILESCc1cc(C2CC2)cc(C)c1Oc1nc(Nc2ccc(/C=C/C#N)cc2)nc2cc[nH]c12
InChIInChI=1S/C26H23N5O/c1-16-14-20(19-7-8-19)15-17(2)24(16)32-25-23-22(11-13-28-23)30-26(31-25)29-21-9-5-18(6-10-21)4-3-12-27/h3-6,9-11,13-15,19,28H,7-8H2,1-2H3,(H,29,30,31)/b4-3+
InChIKeyVZMRTRWJQJUYEB-ONEGZZNKSA-N
MW421.50 g/mol
LogP6.52
Rot. Bonds6

About (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile

(E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile (PubChem CID 11962479) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile
PubChem CID11962479
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name(E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile
SMILESCc1cc(C2CC2)cc(C)c1Oc1nc(Nc2ccc(/C=C/C#N)cc2)nc2cc[nH]c12
InChIInChI=1S/C26H23N5O/c1-16-14-20(19-7-8-19)15-17(2)24(16)32-25-23-22(11-13-28-23)30-26(31-25)29-21-9-5-18(6-10-21)4-3-12-27/h3-6,9-11,13-15,19,28H,7-8H2,1-2H3,(H,29,30,31)/b4-3+
InChIKeyVZMRTRWJQJUYEB-ONEGZZNKSA-N
XLogP6.52
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile (CID 11962479) is (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile is Cc1cc(C2CC2)cc(C)c1Oc1nc(Nc2ccc(/C=C/C#N)cc2)nc2cc[nH]c12.
What is the InChIKey of (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile?
The InChIKey is VZMRTRWJQJUYEB-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H23N5O/c1-16-14-20(19-7-8-19)15-17(2)24(16)32-25-23-22(11-13-28-23)30-26(31-25)29-21-9-5-18(6-10-21)4-3-12-27/h3-6,9-11,13-15,19,28H,7-8H2,1-2H3,(H,29,30,31)/b4-3+.
What are the key properties of (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile?
(E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile has a molecular weight of 421.50 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile is sourced from PubChem (CID 11962479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).