(E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide

C19H18N6O — CID 71014460

IUPAC(E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1cccc(N(C)c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C19H18N6O/c1-24(2)19(26)14(11-20)9-13-5-4-6-15(10-13)25(3)18-16-7-8-21-17(16)22-12-23-18/h4-10,12H,1-3H3,(H,21,22,23)/b14-9+
InChIKeyBXPBPXGVCWNMOZ-NTEUORMPSA-N
MW346.39 g/mol
LogP2.72
Rot. Bonds4

About (E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide

(E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 71014460) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is (E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID71014460
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name(E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1cccc(N(C)c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C19H18N6O/c1-24(2)19(26)14(11-20)9-13-5-4-6-15(10-13)25(3)18-16-7-8-21-17(16)22-12-23-18/h4-10,12H,1-3H3,(H,21,22,23)/b14-9+
InChIKeyBXPBPXGVCWNMOZ-NTEUORMPSA-N
XLogP2.72
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide (CID 71014460) is (E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide is CN(C)C(=O)/C(C#N)=C/c1cccc(N(C)c2ncnc3[nH]ccc23)c1.
What is the InChIKey of (E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is BXPBPXGVCWNMOZ-NTEUORMPSA-N. The full InChI is InChI=1S/C19H18N6O/c1-24(2)19(26)14(11-20)9-13-5-4-6-15(10-13)25(3)18-16-7-8-21-17(16)22-12-23-18/h4-10,12H,1-3H3,(H,21,22,23)/b14-9+.
What are the key properties of (E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide?
(E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 346.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 71014460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).