9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine

C20H30N6O2 — CID 123537196

IUPAC9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine
SMILESCC(C)NCC1CC(n2cnc3c(N)ncnc32)C2OC3(CCCCC3)OC12
InChIInChI=1S/C20H30N6O2/c1-12(2)22-9-13-8-14(26-11-25-15-18(21)23-10-24-19(15)26)17-16(13)27-20(28-17)6-4-3-5-7-20/h10-14,16-17,22H,3-9H2,1-2H3,(H2,21,23,24)
InChIKeyMOBLTJQXYRGANE-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.41
Rot. Bonds4

About 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine

9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine (PubChem CID 123537196) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine
PubChem CID123537196
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine
SMILESCC(C)NCC1CC(n2cnc3c(N)ncnc32)C2OC3(CCCCC3)OC12
InChIInChI=1S/C20H30N6O2/c1-12(2)22-9-13-8-14(26-11-25-15-18(21)23-10-24-19(15)26)17-16(13)27-20(28-17)6-4-3-5-7-20/h10-14,16-17,22H,3-9H2,1-2H3,(H2,21,23,24)
InChIKeyMOBLTJQXYRGANE-UHFFFAOYSA-N
XLogP2.41
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine with MolForge

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Related Compounds

9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
CID 170394659
9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
CID 22297996
1-[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanone
CID 170375320
[4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 10105922
[(1R,2R,4S,5S)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 101208456
2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium
CID 149170503
[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568
9-[(3aS,4S,6S,6aS)-2,2-dimethyl-6-(methylaminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 124930940
9-[(3aS,4R,6R,6aR)-6-(difluoromethoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 87827174
[(2R,5R)-5-(6-aminopurin-9-yl)-2-methoxyoxolan-2-yl]methanol
CID 67785258
2-[(1R,2S)-2-(6-aminopurin-9-yl)cyclopentyl]ethanol
CID 10681944
1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 67812900

Frequently Asked Questions

What is the IUPAC name of 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine?
The IUPAC name of 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine (CID 123537196) is 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine.
What is the SMILES notation for 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine?
The canonical SMILES for 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine is CC(C)NCC1CC(n2cnc3c(N)ncnc32)C2OC3(CCCCC3)OC12.
What is the InChIKey of 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine?
The InChIKey is MOBLTJQXYRGANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-12(2)22-9-13-8-14(26-11-25-15-18(21)23-10-24-19(15)26)17-16(13)27-20(28-17)6-4-3-5-7-20/h10-14,16-17,22H,3-9H2,1-2H3,(H2,21,23,24).
What are the key properties of 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine?
9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine has a molecular weight of 386.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine is sourced from PubChem (CID 123537196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).