9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine

C49H48F9N15O4 — CID 160984461

IUPAC9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1OC.FC(F)(F)c1nc(NC2CC2)c2ncn(C3CCCC3)c2n1.FC(F)(F)c1nc(NC2CC2)c2ncn(Cc3ccc4c(c3)OCO4)c2n1
InChIInChI=1S/C18H18F3N5O2.C17H14F3N5O2.C14H16F3N5/c1-27-12-6-3-10(7-13(12)28-2)8-26-9-22-14-15(23-11-4-5-11)24-17(18(19,20)21)25-16(14)26;18-17(19,20)16-23-14(22-10-2-3-10)13-15(24-16)25(7-21-13)6-9-1-4-11-12(5-9)27-8-26-11;15-14(16,17)13-20-11(19-8-5-6-8)10-12(21-13)22(7-18-10)9-3-1-2-4-9/h3,6-7,9,11H,4-5,8H2,1-2H3,(H,23,24,25);1,4-5,7,10H,2-3,6,8H2,(H,22,23,24);7-9H,1-6H2,(H,19,20,21)
InChIKeySZYBWVJRDJIMGF-UHFFFAOYSA-N
MW1082.01 g/mol
LogP10.22
Rot. Bonds13

About 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine

9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine (PubChem CID 160984461) has the molecular formula C49H48F9N15O4 and a molecular weight of 1082.01 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
PubChem CID160984461
Molecular FormulaC49H48F9N15O4
Molecular Weight1082.01 g/mol
Exact Mass1081.39
IUPAC Name9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1OC.FC(F)(F)c1nc(NC2CC2)c2ncn(C3CCCC3)c2n1.FC(F)(F)c1nc(NC2CC2)c2ncn(Cc3ccc4c(c3)OCO4)c2n1
InChIInChI=1S/C18H18F3N5O2.C17H14F3N5O2.C14H16F3N5/c1-27-12-6-3-10(7-13(12)28-2)8-26-9-22-14-15(23-11-4-5-11)24-17(18(19,20)21)25-16(14)26;18-17(19,20)16-23-14(22-10-2-3-10)13-15(24-16)25(7-21-13)6-9-1-4-11-12(5-9)27-8-26-11;15-14(16,17)13-20-11(19-8-5-6-8)10-12(21-13)22(7-18-10)9-3-1-2-4-9/h3,6-7,9,11H,4-5,8H2,1-2H3,(H,23,24,25);1,4-5,7,10H,2-3,6,8H2,(H,22,23,24);7-9H,1-6H2,(H,19,20,21)
InChIKeySZYBWVJRDJIMGF-UHFFFAOYSA-N
XLogP10.22
TPSA203.81 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.01
LogP ≤ 510.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine with MolForge

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine
CID 2155099
[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10597689
9H-Purine, 6-(4-piperonyl-1-piperazinyl)-, dihydrochloride, hemihydrate
CID 3052983
9H-Purine, 6-(4-cinnamyl-1-piperazinyl)-9-(3,4-methylenedioxybenzyl)-
CID 6445218
9-[2-(1,3-Benzodioxol-5-ylmethylamino)ethyl]purin-6-amine
CID 2815795
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117081435
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084574
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117087265
N-(1,3-benzodioxol-5-ylmethyl)-N-(6,7,8,9-tetrahydropyrido[1,2-e]purin-4-yl)amine
CID 20912633
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079238
4-[2-[[2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117079823
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117079994

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine (CID 160984461) is 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine is COc1ccc(Cn2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1OC.FC(F)(F)c1nc(NC2CC2)c2ncn(C3CCCC3)c2n1.FC(F)(F)c1nc(NC2CC2)c2ncn(Cc3ccc4c(c3)OCO4)c2n1.
What is the InChIKey of 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
The InChIKey is SZYBWVJRDJIMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2.C17H14F3N5O2.C14H16F3N5/c1-27-12-6-3-10(7-13(12)28-2)8-26-9-22-14-15(23-11-4-5-11)24-17(18(19,20)21)25-16(14)26;18-17(19,20)16-23-14(22-10-2-3-10)13-15(24-16)25(7-21-13)6-9-1-4-11-12(5-9)27-8-26-11;15-14(16,17)13-20-11(19-8-5-6-8)10-12(21-13)22(7-18-10)9-3-1-2-4-9/h3,6-7,9,11H,4-5,8H2,1-2H3,(H,23,24,25);1,4-5,7,10H,2-3,6,8H2,(H,22,23,24);7-9H,1-6H2,(H,19,20,21).
What are the key properties of 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine?
9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine has a molecular weight of 1082.01 g/mol, XLogP of 10.22, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 160984461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).