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

C20H26ClN5O2 — CID 70676777

IUPAC2-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
SMILESCC[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1[C@H]2C[C@H]2[C@H]2OC(C)(C)O[C@H]21)C1CC1
InChIInChI=1S/C20H26ClN5O2/c1-4-12(9-5-6-9)23-17-13-18(25-19(21)24-17)26(8-22-13)14-10-7-11(10)15-16(14)28-20(2,3)27-15/h8-12,14-16H,4-7H2,1-3H3,(H,23,24,25)/t10-,11+,12-,14+,15+,16-/m0/s1
InChIKeySRFLJTONCBAHCL-RJUOPTFYSA-N
MW403.91 g/mol
LogP3.79
Rot. Bonds5

About 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

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 (PubChem CID 70676777) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID70676777
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name2-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
SMILESCC[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1[C@H]2C[C@H]2[C@H]2OC(C)(C)O[C@H]21)C1CC1
InChIInChI=1S/C20H26ClN5O2/c1-4-12(9-5-6-9)23-17-13-18(25-19(21)24-17)26(8-22-13)14-10-7-11(10)15-16(14)28-20(2,3)27-15/h8-12,14-16H,4-7H2,1-3H3,(H,23,24,25)/t10-,11+,12-,14+,15+,16-/m0/s1
InChIKeySRFLJTONCBAHCL-RJUOPTFYSA-N
XLogP3.79
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1[C@H]2C[C@H]2[C@H]2OC(C)(C)O[C@H]21)C1CC1.
What is the InChIKey of 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?
The InChIKey is SRFLJTONCBAHCL-RJUOPTFYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-4-12(9-5-6-9)23-17-13-18(25-19(21)24-17)26(8-22-13)14-10-7-11(10)15-16(14)28-20(2,3)27-15/h8-12,14-16H,4-7H2,1-3H3,(H,23,24,25)/t10-,11+,12-,14+,15+,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 403.91 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70676777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).