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

C16H19ClFN5O2 — CID 162735379

IUPAC2-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
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(NCCF)nc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C16H19ClFN5O2/c1-16(2)24-11-8-5-7(8)10(12(11)25-16)23-6-20-9-13(19-4-3-18)21-15(17)22-14(9)23/h6-8,10-12H,3-5H2,1-2H3,(H,19,21,22)/t7-,8+,10+,11+,12-/m0/s1
InChIKeyQLVKWPVQMDVSEH-FFVUVFKMSA-N
MW367.81 g/mol
LogP2.57
Rot. Bonds4

About 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

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 (PubChem CID 162735379) has the molecular formula C16H19ClFN5O2 and a molecular weight of 367.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162735379
Molecular FormulaC16H19ClFN5O2
Molecular Weight367.81 g/mol
Exact Mass367.12
IUPAC Name2-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
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(NCCF)nc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C16H19ClFN5O2/c1-16(2)24-11-8-5-7(8)10(12(11)25-16)23-6-20-9-13(19-4-3-18)21-15(17)22-14(9)23/h6-8,10-12H,3-5H2,1-2H3,(H,19,21,22)/t7-,8+,10+,11+,12-/m0/s1
InChIKeyQLVKWPVQMDVSEH-FFVUVFKMSA-N
XLogP2.57
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-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
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
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
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
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
ethyl (1R,2S,4S,5R,6S)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 11202868
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 140567418
2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine
CID 89296337
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(NCCF)nc(Cl)nc43)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is QLVKWPVQMDVSEH-FFVUVFKMSA-N. The full InChI is InChI=1S/C16H19ClFN5O2/c1-16(2)24-11-8-5-7(8)10(12(11)25-16)23-6-20-9-13(19-4-3-18)21-15(17)22-14(9)23/h6-8,10-12H,3-5H2,1-2H3,(H,19,21,22)/t7-,8+,10+,11+,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 367.81 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162735379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).