9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine

C22H32ClN7O3 — CID 155769066

IUPAC9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine
SMILESCN1CCC2(CCCN2C[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)CC1
InChIInChI=1S/C22H32ClN7O3/c1-21(2)32-15-13(11-29-8-4-5-22(29)6-9-28(3)10-7-22)31-19(16(15)33-21)30-12-25-14-17(24)26-20(23)27-18(14)30/h12-13,15-16,19H,4-11H2,1-3H3,(H2,24,26,27)/t13-,15-,16-,19-/m1/s1
InChIKeyDXSNKIUFARUXMG-NVQRDWNXSA-N
MW478.00 g/mol
LogP2.04
Rot. Bonds3

About 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine (PubChem CID 155769066) has the molecular formula C22H32ClN7O3 and a molecular weight of 478.00 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine
PubChem CID155769066
Molecular FormulaC22H32ClN7O3
Molecular Weight478.00 g/mol
Exact Mass477.23
IUPAC Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine
SMILESCN1CCC2(CCCN2C[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)CC1
InChIInChI=1S/C22H32ClN7O3/c1-21(2)32-15-13(11-29-8-4-5-22(29)6-9-28(3)10-7-22)31-19(16(15)33-21)30-12-25-14-17(24)26-20(23)27-18(14)30/h12-13,15-16,19H,4-11H2,1-3H3,(H2,24,26,27)/t13-,15-,16-,19-/m1/s1
InChIKeyDXSNKIUFARUXMG-NVQRDWNXSA-N
XLogP2.04
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
CID 130418744
[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 86691799
(3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 14775452
[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine
CID 162195641
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
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
[1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
CID 126569791
[(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057814
[(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057819
[(4R,6R,6aS)-4-[2-chloro-6-(4-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057756
2-chloro-9-[(2R,4R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]purin-6-amine
CID 58049084
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine (CID 155769066) is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine is CN1CCC2(CCCN2C[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)CC1.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine?
The InChIKey is DXSNKIUFARUXMG-NVQRDWNXSA-N. The full InChI is InChI=1S/C22H32ClN7O3/c1-21(2)32-15-13(11-29-8-4-5-22(29)6-9-28(3)10-7-22)31-19(16(15)33-21)30-12-25-14-17(24)26-20(23)27-18(14)30/h12-13,15-16,19H,4-11H2,1-3H3,(H2,24,26,27)/t13-,15-,16-,19-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine?
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine has a molecular weight of 478.00 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine is sourced from PubChem (CID 155769066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).