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

C27H30ClN9O2 — CID 22378817

IUPACN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)c2nn(-c3ccccc3)nc2C)c1C
InChIInChI=1S/C27H30ClN9O2/c1-17-24(30-14-13-29-19(3)38)33-26(20-9-11-21(28)12-10-20)34-25(17)31-15-16-32-27(39)23-18(2)35-37(36-23)22-7-5-4-6-8-22/h4-12H,13-16H2,1-3H3,(H,29,38)(H,32,39)(H2,30,31,33,34)
InChIKeyGOGINHMTEDXTJA-UHFFFAOYSA-N
MW548.05 g/mol
LogP3.38
Rot. Bonds11

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

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide (PubChem CID 22378817) has the molecular formula C27H30ClN9O2 and a molecular weight of 548.05 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
PubChem CID22378817
Molecular FormulaC27H30ClN9O2
Molecular Weight548.05 g/mol
Exact Mass547.22
IUPAC NameN-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)c2nn(-c3ccccc3)nc2C)c1C
InChIInChI=1S/C27H30ClN9O2/c1-17-24(30-14-13-29-19(3)38)33-26(20-9-11-21(28)12-10-20)34-25(17)31-15-16-32-27(39)23-18(2)35-37(36-23)22-7-5-4-6-8-22/h4-12H,13-16H2,1-3H3,(H,29,38)(H,32,39)(H2,30,31,33,34)
InChIKeyGOGINHMTEDXTJA-UHFFFAOYSA-N
XLogP3.38
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.05
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-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)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide (CID 22378817) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide is CC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)c2nn(-c3ccccc3)nc2C)c1C.
What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The InChIKey is GOGINHMTEDXTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN9O2/c1-17-24(30-14-13-29-19(3)38)33-26(20-9-11-21(28)12-10-20)34-25(17)31-15-16-32-27(39)23-18(2)35-37(36-23)22-7-5-4-6-8-22/h4-12H,13-16H2,1-3H3,(H,29,38)(H,32,39)(H2,30,31,33,34).
What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide?
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide has a molecular weight of 548.05 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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]-5-methyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 22378817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).