N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C32H40N6O4 — CID 152828668

IUPACN-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)Nc3ccc(-c4cn(CCOCCOCCC(=O)CC5CCCCC5)nn4)cc3)c2n1
InChIInChI=1S/C32H40N6O4/c1-23-20-24(2)38-14-12-29(31(38)33-23)32(40)34-27-10-8-26(9-11-27)30-22-37(36-35-30)15-17-42-19-18-41-16-13-28(39)21-25-6-4-3-5-7-25/h8-12,14,20,22,25H,3-7,13,15-19,21H2,1-2H3,(H,34,40)
InChIKeySVTZSZRISAPFJU-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.42
Rot. Bonds14

About N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 152828668) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID152828668
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC NameN-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)Nc3ccc(-c4cn(CCOCCOCCC(=O)CC5CCCCC5)nn4)cc3)c2n1
InChIInChI=1S/C32H40N6O4/c1-23-20-24(2)38-14-12-29(31(38)33-23)32(40)34-27-10-8-26(9-11-27)30-22-37(36-35-30)15-17-42-19-18-41-16-13-28(39)21-25-6-4-3-5-7-25/h8-12,14,20,22,25H,3-7,13,15-19,21H2,1-2H3,(H,34,40)
InChIKeySVTZSZRISAPFJU-UHFFFAOYSA-N
XLogP5.42
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 152828668) is N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1cc(C)n2ccc(C(=O)Nc3ccc(-c4cn(CCOCCOCCC(=O)CC5CCCCC5)nn4)cc3)c2n1.
What is the InChIKey of N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is SVTZSZRISAPFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-23-20-24(2)38-14-12-29(31(38)33-23)32(40)34-27-10-8-26(9-11-27)30-22-37(36-35-30)15-17-42-19-18-41-16-13-28(39)21-25-6-4-3-5-7-25/h8-12,14,20,22,25H,3-7,13,15-19,21H2,1-2H3,(H,34,40).
What are the key properties of N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 5.42, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-[2-(4-cyclohexyl-3-oxobutoxy)ethoxy]ethyl]triazol-4-yl]phenyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 152828668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).