N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide

C28H30N8O — CID 66979966

IUPACN-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide
SMILESCC[C@@H]1c2nncn2-c2c(C)nc(-c3ccncc3CNC(=O)c3ccccc3)nc2N1C1CCCC1
InChIInChI=1S/C28H30N8O/c1-3-23-26-34-31-17-35(26)24-18(2)32-25(33-27(24)36(23)21-11-7-8-12-21)22-13-14-29-15-20(22)16-30-28(37)19-9-5-4-6-10-19/h4-6,9-10,13-15,17,21,23H,3,7-8,11-12,16H2,1-2H3,(H,30,37)/t23-/m1/s1
InChIKeyGQFKTMHUJUGOJC-HSZRJFAPSA-N
MW494.60 g/mol
LogP4.57
Rot. Bonds6

About N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide

N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide (PubChem CID 66979966) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide
PubChem CID66979966
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC NameN-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide
SMILESCC[C@@H]1c2nncn2-c2c(C)nc(-c3ccncc3CNC(=O)c3ccccc3)nc2N1C1CCCC1
InChIInChI=1S/C28H30N8O/c1-3-23-26-34-31-17-35(26)24-18(2)32-25(33-27(24)36(23)21-11-7-8-12-21)22-13-14-29-15-20(22)16-30-28(37)19-9-5-4-6-10-19/h4-6,9-10,13-15,17,21,23H,3,7-8,11-12,16H2,1-2H3,(H,30,37)/t23-/m1/s1
InChIKeyGQFKTMHUJUGOJC-HSZRJFAPSA-N
XLogP4.57
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide?
The IUPAC name of N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide (CID 66979966) is N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide?
The canonical SMILES for N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide is CC[C@@H]1c2nncn2-c2c(C)nc(-c3ccncc3CNC(=O)c3ccccc3)nc2N1C1CCCC1.
What is the InChIKey of N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide?
The InChIKey is GQFKTMHUJUGOJC-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30N8O/c1-3-23-26-34-31-17-35(26)24-18(2)32-25(33-27(24)36(23)21-11-7-8-12-21)22-13-14-29-15-20(22)16-30-28(37)19-9-5-4-6-10-19/h4-6,9-10,13-15,17,21,23H,3,7-8,11-12,16H2,1-2H3,(H,30,37)/t23-/m1/s1.
What are the key properties of N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide?
N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4R)-5-cyclopentyl-4-ethyl-9-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 66979966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).