(E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide

C24H27N7O2 — CID 22379022

IUPAC(E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)/C=C/c2ccccn2)nc(-c2ccccc2)n1
InChIInChI=1S/C24H27N7O2/c1-18(32)25-13-14-27-21-17-22(31-24(30-21)19-7-3-2-4-8-19)28-15-16-29-23(33)11-10-20-9-5-6-12-26-20/h2-12,17H,13-16H2,1H3,(H,25,32)(H,29,33)(H2,27,28,30,31)/b11-10+
InChIKeyXORXXLVDEKEIDT-ZHACJKMWSA-N
MW445.53 g/mol
LogP2.33
Rot. Bonds11

About (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide

(E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide (PubChem CID 22379022) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide
PubChem CID22379022
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name(E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)/C=C/c2ccccn2)nc(-c2ccccc2)n1
InChIInChI=1S/C24H27N7O2/c1-18(32)25-13-14-27-21-17-22(31-24(30-21)19-7-3-2-4-8-19)28-15-16-29-23(33)11-10-20-9-5-6-12-26-20/h2-12,17H,13-16H2,1H3,(H,25,32)(H,29,33)(H2,27,28,30,31)/b11-10+
InChIKeyXORXXLVDEKEIDT-ZHACJKMWSA-N
XLogP2.33
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide (CID 22379022) is (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide is CC(=O)NCCNc1cc(NCCNC(=O)/C=C/c2ccccn2)nc(-c2ccccc2)n1.
What is the InChIKey of (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide?
The InChIKey is XORXXLVDEKEIDT-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-18(32)25-13-14-27-21-17-22(31-24(30-21)19-7-3-2-4-8-19)28-15-16-29-23(33)11-10-20-9-5-6-12-26-20/h2-12,17H,13-16H2,1H3,(H,25,32)(H,29,33)(H2,27,28,30,31)/b11-10+.
What are the key properties of (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide?
(E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide has a molecular weight of 445.53 g/mol, XLogP of 2.33, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 22379022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).