2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide

C26H28ClN5O4 — CID 70890430

IUPAC2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
SMILESO=C(NCC1(CO)CCCC1)c1ccccc1OCc1nc2nc(C3=CCCC=C3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C26H28ClN5O4/c27-21-19(29-25-30-22(31-32(25)24(21)35)17-8-2-1-3-9-17)14-36-20-11-5-4-10-18(20)23(34)28-15-26(16-33)12-6-7-13-26/h2,4-5,8-11,33H,1,3,6-7,12-16H2,(H,28,34)(H,29,30,31)
InChIKeyJTZUPDOAKJCEKE-UHFFFAOYSA-N
MW509.99 g/mol
LogP3.67
Rot. Bonds8

About 2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide

2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide (PubChem CID 70890430) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide.

Molecular Properties

Compound Name2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
PubChem CID70890430
Molecular FormulaC26H28ClN5O4
Molecular Weight509.99 g/mol
Exact Mass509.18
IUPAC Name2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
SMILESO=C(NCC1(CO)CCCC1)c1ccccc1OCc1nc2nc(C3=CCCC=C3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C26H28ClN5O4/c27-21-19(29-25-30-22(31-32(25)24(21)35)17-8-2-1-3-9-17)14-36-20-11-5-4-10-18(20)23(34)28-15-26(16-33)12-6-7-13-26/h2,4-5,8-11,33H,1,3,6-7,12-16H2,(H,28,34)(H,29,30,31)
InChIKeyJTZUPDOAKJCEKE-UHFFFAOYSA-N
XLogP3.67
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-5-[[2-[3-[1-(hydroxymethyl)cyclobutyl]propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448302
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
CID 58448041
6-chloro-5-[[2-(4-cyclopropylbutanoyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447960
N-(cyclobutylmethyl)-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide;5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide;5-[[2-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 157330733
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dimethoxybenzamide
CID 115362436
2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid
CID 103965490
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-methoxypyridine-4-carboxamide
CID 105063923
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-iodobenzamide
CID 113294004
2-chloro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-6-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
CID 58448337
2-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-cyclohexylbenzamide
CID 70890268
N-[[1-(aminomethyl)cyclohexyl]methyl]-2-ethoxybenzamide
CID 103970265
5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448324

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide?
The IUPAC name of 2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide (CID 70890430) is 2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide.
What is the SMILES notation for 2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide?
The canonical SMILES for 2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide is O=C(NCC1(CO)CCCC1)c1ccccc1OCc1nc2nc(C3=CCCC=C3)[nH]n2c(=O)c1Cl.
What is the InChIKey of 2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide?
The InChIKey is JTZUPDOAKJCEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c27-21-19(29-25-30-22(31-32(25)24(21)35)17-8-2-1-3-9-17)14-36-20-11-5-4-10-18(20)23(34)28-15-26(16-33)12-6-7-13-26/h2,4-5,8-11,33H,1,3,6-7,12-16H2,(H,28,34)(H,29,30,31).
What are the key properties of 2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide?
2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide has a molecular weight of 509.99 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-cyclohexa-1,5-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide is sourced from PubChem (CID 70890430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).