N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C30H32ClN9O4 — CID 67522145

IUPACN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C2CCCC2)cc1Cl
InChIInChI=1S/C30H32ClN9O4/c1-36-28-25(29(42)37(2)30(36)43)38(18-33-28)17-24(41)39(21-6-4-5-7-21)14-15-40-27(20-8-9-23(44-3)22(31)16-20)34-26(35-40)19-10-12-32-13-11-19/h8-13,16,18,21H,4-7,14-15,17H2,1-3H3
InChIKeyAOOYAOXIKJBBJI-UHFFFAOYSA-N
MW618.10 g/mol
LogP2.89
Rot. Bonds9

About N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 67522145) has the molecular formula C30H32ClN9O4 and a molecular weight of 618.10 g/mol. Its IUPAC name is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID67522145
Molecular FormulaC30H32ClN9O4
Molecular Weight618.10 g/mol
Exact Mass617.23
IUPAC NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C2CCCC2)cc1Cl
InChIInChI=1S/C30H32ClN9O4/c1-36-28-25(29(42)37(2)30(36)43)38(18-33-28)17-24(41)39(21-6-4-5-7-21)14-15-40-27(20-8-9-23(44-3)22(31)16-20)34-26(35-40)19-10-12-32-13-11-19/h8-13,16,18,21H,4-7,14-15,17H2,1-3H3
InChIKeyAOOYAOXIKJBBJI-UHFFFAOYSA-N
XLogP2.89
TPSA134.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.10
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide with MolForge

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Related Compounds

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(2-methylphenoxy)acetamide
CID 67521839
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide
CID 67521710
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide
CID 67522028
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-propylurea
CID 67521893
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide
CID 67522121
3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide
CID 67522097
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
CID 67522057
5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide
CID 67521663
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2-propan-2-ylphenyl)urea
CID 67521625
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide
CID 67522083
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-phenylmethoxybutanamide
CID 67521914
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea
CID 67521456

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 67522145) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C2CCCC2)cc1Cl.
What is the InChIKey of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is AOOYAOXIKJBBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9O4/c1-36-28-25(29(42)37(2)30(36)43)38(18-33-28)17-24(41)39(21-6-4-5-7-21)14-15-40-27(20-8-9-23(44-3)22(31)16-20)34-26(35-40)19-10-12-32-13-11-19/h8-13,16,18,21H,4-7,14-15,17H2,1-3H3.
What are the key properties of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 618.10 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 67522145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).