(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

C33H27N7O2 — CID 164610599

IUPAC(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1/C=C/C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C33H27N7O2/c1-21-15-24(18-35)16-22(2)31(21)42-32-26(20-38-33(40-32)39-27-10-7-23(17-34)8-11-27)9-12-30(41)36-14-13-25-19-37-29-6-4-3-5-28(25)29/h3-12,15-16,19-20,37H,13-14H2,1-2H3,(H,36,41)(H,38,39,40)/b12-9+
InChIKeySBJXAMALFHHVIM-FMIVXFBMSA-N
MW553.63 g/mol
LogP6.23
Rot. Bonds9

About (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 164610599) has the molecular formula C33H27N7O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
PubChem CID164610599
Molecular FormulaC33H27N7O2
Molecular Weight553.63 g/mol
Exact Mass553.22
IUPAC Name(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1/C=C/C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C33H27N7O2/c1-21-15-24(18-35)16-22(2)31(21)42-32-26(20-38-33(40-32)39-27-10-7-23(17-34)8-11-27)9-12-30(41)36-14-13-25-19-37-29-6-4-3-5-28(25)29/h3-12,15-16,19-20,37H,13-14H2,1-2H3,(H,36,41)(H,38,39,40)/b12-9+
InChIKeySBJXAMALFHHVIM-FMIVXFBMSA-N
XLogP6.23
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 164610599) is (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1/C=C/C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
The InChIKey is SBJXAMALFHHVIM-FMIVXFBMSA-N. The full InChI is InChI=1S/C33H27N7O2/c1-21-15-24(18-35)16-22(2)31(21)42-32-26(20-38-33(40-32)39-27-10-7-23(17-34)8-11-27)9-12-30(41)36-14-13-25-19-37-29-6-4-3-5-28(25)29/h3-12,15-16,19-20,37H,13-14H2,1-2H3,(H,36,41)(H,38,39,40)/b12-9+.
What are the key properties of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?
(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 553.63 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 164610599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).