N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide

C27H28ClN7O2 — CID 22379232

IUPACN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
SMILESCC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)c2cc3ccccc3cn2)c1C
InChIInChI=1S/C27H28ClN7O2/c1-17-24(30-12-11-29-18(2)36)34-26(19-7-9-22(28)10-8-19)35-25(17)31-13-14-32-27(37)23-15-20-5-3-4-6-21(20)16-33-23/h3-10,15-16H,11-14H2,1-2H3,(H,29,36)(H,32,37)(H2,30,31,34,35)
InChIKeyPADGESHTLQQFNY-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.04
Rot. Bonds10

About N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide (PubChem CID 22379232) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
PubChem CID22379232
Molecular FormulaC27H28ClN7O2
Molecular Weight518.02 g/mol
Exact Mass517.20
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
SMILESCC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)c2cc3ccccc3cn2)c1C
InChIInChI=1S/C27H28ClN7O2/c1-17-24(30-12-11-29-18(2)36)34-26(19-7-9-22(28)10-8-19)35-25(17)31-13-14-32-27(37)23-15-20-5-3-4-6-21(20)16-33-23/h3-10,15-16H,11-14H2,1-2H3,(H,29,36)(H,32,37)(H2,30,31,34,35)
InChIKeyPADGESHTLQQFNY-UHFFFAOYSA-N
XLogP4.04
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide (CID 22379232) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide is CC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)c2cc3ccccc3cn2)c1C.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?
The InChIKey is PADGESHTLQQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-17-24(30-12-11-29-18(2)36)34-26(19-7-9-22(28)10-8-19)35-25(17)31-13-14-32-27(37)23-15-20-5-3-4-6-21(20)16-33-23/h3-10,15-16H,11-14H2,1-2H3,(H,29,36)(H,32,37)(H2,30,31,34,35).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide has a molecular weight of 518.02 g/mol, XLogP of 4.04, 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)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 22379232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).