4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide

C23H28N8O2 — CID 66672556

IUPAC4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide
SMILESCCC1c2nncn2-c2cnc(Nc3ccc(C(=O)NC)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C23H28N8O2/c1-4-17-21-29-26-13-30(21)18-12-25-23(28-20(18)31(17)15-7-5-6-8-15)27-16-10-9-14(22(32)24-2)11-19(16)33-3/h9-13,15,17H,4-8H2,1-3H3,(H,24,32)(H,25,27,28)
InChIKeyLWKYQWPWQUBGGX-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.38
Rot. Bonds6

About 4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide

4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide (PubChem CID 66672556) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide
PubChem CID66672556
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide
SMILESCCC1c2nncn2-c2cnc(Nc3ccc(C(=O)NC)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C23H28N8O2/c1-4-17-21-29-26-13-30(21)18-12-25-23(28-20(18)31(17)15-7-5-6-8-15)27-16-10-9-14(22(32)24-2)11-19(16)33-3/h9-13,15,17H,4-8H2,1-3H3,(H,24,32)(H,25,27,28)
InChIKeyLWKYQWPWQUBGGX-UHFFFAOYSA-N
XLogP3.38
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[(2'S)-5-cyclopentyl-2'-methylspiro[[1,2,4]triazolo[4,3-f]pteridine-4,1'-cyclopropane]-7-yl]amino]-3-methoxy-N-methylbenzamide
CID 143563210
methyl N-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]carbamate
CID 24890789
N-cyclopentyl-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-[(3R)-oxolan-3-yl]benzamide;[4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxyphenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 160633398
4-[[(3S,7R)-2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl]amino]-3-methoxy-N-methylbenzamide
CID 68992962
4-[[(8R)-9-cyclopentyl-5,8-dimethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 89113170
N,5-dicyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine
CID 66672557
4-[[(4R)-4-ethyl-5-(furan-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775101
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide
CID 89113168
4-[[(7R)-8-cyclopentyl-5,7-diethyl-6,7-dihydropteridin-2-yl]amino]-3-methoxybenzoic acid
CID 58009762
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
5-cyclopentyl-4-ethyl-7-(2-methoxy-4-pyridinyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499430

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide (CID 66672556) is 4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide is CCC1c2nncn2-c2cnc(Nc3ccc(C(=O)NC)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide?
The InChIKey is LWKYQWPWQUBGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-4-17-21-29-26-13-30(21)18-12-25-23(28-20(18)31(17)15-7-5-6-8-15)27-16-10-9-14(22(32)24-2)11-19(16)33-3/h9-13,15,17H,4-8H2,1-3H3,(H,24,32)(H,25,27,28).
What are the key properties of 4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide?
4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide has a molecular weight of 448.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 66672556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).