N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide

C26H26ClN7O2 — CID 22378995

IUPACN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)c2cc3ccccc3cn2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H26ClN7O2/c1-17(35)28-10-11-29-23-15-24(34-25(33-23)18-6-8-21(27)9-7-18)30-12-13-31-26(36)22-14-19-4-2-3-5-20(19)16-32-22/h2-9,14-16H,10-13H2,1H3,(H,28,35)(H,31,36)(H2,29,30,33,34)
InChIKeyBWFVNCQBBHTGGX-UHFFFAOYSA-N
MW503.99 g/mol
LogP3.74
Rot. Bonds10

About N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide (PubChem CID 22378995) has the molecular formula C26H26ClN7O2 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
PubChem CID22378995
Molecular FormulaC26H26ClN7O2
Molecular Weight503.99 g/mol
Exact Mass503.18
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
SMILESCC(=O)NCCNc1cc(NCCNC(=O)c2cc3ccccc3cn2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H26ClN7O2/c1-17(35)28-10-11-29-23-15-24(34-25(33-23)18-6-8-21(27)9-7-18)30-12-13-31-26(36)22-14-19-4-2-3-5-20(19)16-32-22/h2-9,14-16H,10-13H2,1H3,(H,28,35)(H,31,36)(H2,29,30,33,34)
InChIKeyBWFVNCQBBHTGGX-UHFFFAOYSA-N
XLogP3.74
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide 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 N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide (CID 22378995) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide is CC(=O)NCCNc1cc(NCCNC(=O)c2cc3ccccc3cn2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?
The InChIKey is BWFVNCQBBHTGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O2/c1-17(35)28-10-11-29-23-15-24(34-25(33-23)18-6-8-21(27)9-7-18)30-12-13-31-26(36)22-14-19-4-2-3-5-20(19)16-32-22/h2-9,14-16H,10-13H2,1H3,(H,28,35)(H,31,36)(H2,29,30,33,34).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide has a molecular weight of 503.99 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 22378995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).