6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one

C34H38N16O3 — CID 159739590

IUPAC6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCCC3CC3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCO)c2n1
InChIInChI=1S/C19H22N8O.C15H16N8O2/c1-11-21-17(20)16-18(22-11)26(19(28)23-16)10-13-6-7-15-14(9-13)24-25-27(15)8-2-3-12-4-5-12;1-8-17-13(16)12-14(18-8)22(15(25)19-12)7-9-2-3-11-10(6-9)20-21-23(11)4-5-24/h6-7,9,12H,2-5,8,10H2,1H3,(H,23,28)(H2,20,21,22);2-3,6,24H,4-5,7H2,1H3,(H,19,25)(H2,16,17,18)
InChIKeyNCGWRFRCWGJDFV-UHFFFAOYSA-N
MW718.79 g/mol
LogP1.79
Rot. Bonds10

About 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one

6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one (PubChem CID 159739590) has the molecular formula C34H38N16O3 and a molecular weight of 718.79 g/mol. Its IUPAC name is 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one
PubChem CID159739590
Molecular FormulaC34H38N16O3
Molecular Weight718.79 g/mol
Exact Mass718.33
IUPAC Name6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCCC3CC3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCO)c2n1
InChIInChI=1S/C19H22N8O.C15H16N8O2/c1-11-21-17(20)16-18(22-11)26(19(28)23-16)10-13-6-7-15-14(9-13)24-25-27(15)8-2-3-12-4-5-12;1-8-17-13(16)12-14(18-8)22(15(25)19-12)7-9-2-3-11-10(6-9)20-21-23(11)4-5-24/h6-7,9,12H,2-5,8,10H2,1H3,(H,23,28)(H2,20,21,22);2-3,6,24H,4-5,7H2,1H3,(H,19,25)(H2,16,17,18)
InChIKeyNCGWRFRCWGJDFV-UHFFFAOYSA-N
XLogP1.79
TPSA260.83 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.79
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one with MolForge

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Related Compounds

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CID 173903321
1-(1-ethyl-pyrrolidin-2-ylmethyl)-3-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-urea
CID 44189191
[(2S)-2-[6-[2-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 58348698
N-[6-[[6-[1-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]pyrazol-4-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 59233125
[(2S)-2-[6-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 68301313
1-[4-(3-Ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]urea
CID 68630010
1-[4-[3-(2-Hydroxyethyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
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1-[4-(7-Morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(1-pyrrolidin-2-ylpropyl)urea
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1-[hydroxy-[4-(2-methylbenzotriazol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-(2-methylbenzotriazol-5-yl)-5-(6-methyl-2-pyridinyl)imidazole-2-carbaldehyde
CID 87678097
6-amino-9-[[1-[2-(benzylamino)ethyl]benzotriazol-5-yl]methyl]-2-butoxy-7H-purin-8-one
CID 137518406
6-amino-2-butoxy-9-[[1-[2-(cyclopropylamino)ethyl]benzotriazol-5-yl]methyl]-7H-purin-8-one
CID 137518430
Ethanol;1-methyl-3-[4-[1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-3-yl]phenyl]imidazolidin-2-one
CID 143898795

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one (CID 159739590) is 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one is Cc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCCC3CC3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCO)c2n1.
What is the InChIKey of 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one?
The InChIKey is NCGWRFRCWGJDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O.C15H16N8O2/c1-11-21-17(20)16-18(22-11)26(19(28)23-16)10-13-6-7-15-14(9-13)24-25-27(15)8-2-3-12-4-5-12;1-8-17-13(16)12-14(18-8)22(15(25)19-12)7-9-2-3-11-10(6-9)20-21-23(11)4-5-24/h6-7,9,12H,2-5,8,10H2,1H3,(H,23,28)(H2,20,21,22);2-3,6,24H,4-5,7H2,1H3,(H,19,25)(H2,16,17,18).
What are the key properties of 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one?
6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one has a molecular weight of 718.79 g/mol, XLogP of 1.79, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one is sourced from PubChem (CID 159739590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).