2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine

C22H28ClN5O2 — CID 70676943

IUPAC2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(N[C@H](CC5CC5)C5CC5)nc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C22H28ClN5O2/c1-22(2)29-17-13-8-12(13)16(18(17)30-22)28-9-24-15-19(26-21(23)27-20(15)28)25-14(11-5-6-11)7-10-3-4-10/h9-14,16-18H,3-8H2,1-2H3,(H,25,26,27)/t12-,13+,14+,16+,17+,18-/m0/s1
InChIKeyFXTRIRSNQWIROE-NRNHGZALSA-N
MW429.95 g/mol
LogP4.18
Rot. Bonds6

About 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine

2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine (PubChem CID 70676943) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
PubChem CID70676943
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(N[C@H](CC5CC5)C5CC5)nc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C22H28ClN5O2/c1-22(2)29-17-13-8-12(13)16(18(17)30-22)28-9-24-15-19(26-21(23)27-20(15)28)25-14(11-5-6-11)7-10-3-4-10/h9-14,16-18H,3-8H2,1-2H3,(H,25,26,27)/t12-,13+,14+,16+,17+,18-/m0/s1
InChIKeyFXTRIRSNQWIROE-NRNHGZALSA-N
XLogP4.18
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-N-[(1S)-1-cyclopropylpropyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 70676777
2-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-(2-fluoroethyl)purin-6-amine
CID 162735379
6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine
CID 44596478
2-chloro-N-(dicyclopropylmethyl)-9-[(2R,4S)-8-(1-methylpiperidin-4-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 150099781
5-chloro-N-(2,2-difluoroethyl)-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-6-fluoroimidazo[4,5-b]pyridin-7-amine
CID 162735395
(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70676458
5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile
CID 162735373
5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine
CID 162735353
cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol
CID 166570779
5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine
CID 162735342
N-[(2,5-difluorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-5-methylimidazo[4,5-b]pyridin-7-amine
CID 162735467
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde
CID 140665600

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine?
The IUPAC name of 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine (CID 70676943) is 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine.
What is the SMILES notation for 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine?
The canonical SMILES for 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine is CC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(N[C@H](CC5CC5)C5CC5)nc(Cl)nc43)[C@@H]2O1.
What is the InChIKey of 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine?
The InChIKey is FXTRIRSNQWIROE-NRNHGZALSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-22(2)29-17-13-8-12(13)16(18(17)30-22)28-9-24-15-19(26-21(23)27-20(15)28)25-14(11-5-6-11)7-10-3-4-10/h9-14,16-18H,3-8H2,1-2H3,(H,25,26,27)/t12-,13+,14+,16+,17+,18-/m0/s1.
What are the key properties of 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine?
2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine has a molecular weight of 429.95 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine is sourced from PubChem (CID 70676943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).