2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid

C26H24N8O3 — CID 135241995

IUPAC2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCCC5)n4)nn3)nc(NCC(=O)O)n2)c1
InChIInChI=1S/C26H24N8O3/c27-13-17-5-3-6-18(11-17)20-12-21(31-25(30-20)28-14-24(35)36)22-16-34(33-32-22)15-19-7-4-8-23(29-19)26(37)9-1-2-10-26/h3-8,11-12,16,37H,1-2,9-10,14-15H2,(H,35,36)(H,28,30,31)
InChIKeyNCAYDZYSVFKFKX-UHFFFAOYSA-N
MW496.53 g/mol
LogP2.98
Rot. Bonds8

About 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid

2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 135241995) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid
PubChem CID135241995
Molecular FormulaC26H24N8O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCCC5)n4)nn3)nc(NCC(=O)O)n2)c1
InChIInChI=1S/C26H24N8O3/c27-13-17-5-3-6-18(11-17)20-12-21(31-25(30-20)28-14-24(35)36)22-16-34(33-32-22)15-19-7-4-8-23(29-19)26(37)9-1-2-10-26/h3-8,11-12,16,37H,1-2,9-10,14-15H2,(H,35,36)(H,28,30,31)
InChIKeyNCAYDZYSVFKFKX-UHFFFAOYSA-N
XLogP2.98
TPSA162.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid 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 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid (CID 135241995) is 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCCC5)n4)nn3)nc(NCC(=O)O)n2)c1.
What is the InChIKey of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is NCAYDZYSVFKFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3/c27-13-17-5-3-6-18(11-17)20-12-21(31-25(30-20)28-14-24(35)36)22-16-34(33-32-22)15-19-7-4-8-23(29-19)26(37)9-1-2-10-26/h3-8,11-12,16,37H,1-2,9-10,14-15H2,(H,35,36)(H,28,30,31).
What are the key properties of 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid?
2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 496.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-cyanophenyl)-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 135241995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).