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

C25H33ClN6O2 — CID 150099781

IUPAC2-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
SMILESCN1CCC(C2OC3C(O2)[C@@H]2C[C@@H]2C3n2cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc32)CC1
InChIInChI=1S/C25H33ClN6O2/c1-31-8-6-14(7-9-31)24-33-20-16-10-15(16)19(21(20)34-24)32-11-27-18-22(29-25(26)30-23(18)32)28-17(12-2-3-12)13-4-5-13/h11-17,19-21,24H,2-10H2,1H3,(H,28,29,30)/t15-,16+,19?,20?,21?,24?/m0/s1
InChIKeyDUZLDXMHQHCHDE-AEWLFNTJSA-N
MW485.03 g/mol
LogP3.72
Rot. Bonds6

About 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

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 (PubChem CID 150099781) has the molecular formula C25H33ClN6O2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID150099781
Molecular FormulaC25H33ClN6O2
Molecular Weight485.03 g/mol
Exact Mass484.24
IUPAC Name2-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
SMILESCN1CCC(C2OC3C(O2)[C@@H]2C[C@@H]2C3n2cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc32)CC1
InChIInChI=1S/C25H33ClN6O2/c1-31-8-6-14(7-9-31)24-33-20-16-10-15(16)19(21(20)34-24)32-11-27-18-22(29-25(26)30-23(18)32)28-17(12-2-3-12)13-4-5-13/h11-17,19-21,24H,2-10H2,1H3,(H,28,29,30)/t15-,16+,19?,20?,21?,24?/m0/s1
InChIKeyDUZLDXMHQHCHDE-AEWLFNTJSA-N
XLogP3.72
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(C2OC3C(O2)[C@@H]2C[C@@H]2C3n2cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc32)CC1.
What is the InChIKey of 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?
The InChIKey is DUZLDXMHQHCHDE-AEWLFNTJSA-N. The full InChI is InChI=1S/C25H33ClN6O2/c1-31-8-6-14(7-9-31)24-33-20-16-10-15(16)19(21(20)34-24)32-11-27-18-22(29-25(26)30-23(18)32)28-17(12-2-3-12)13-4-5-13/h11-17,19-21,24H,2-10H2,1H3,(H,28,29,30)/t15-,16+,19?,20?,21?,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 485.03 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150099781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).