1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol

C20H25ClN6O — CID 86764155

IUPAC1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2nc(C(C)(C)C)nc3c2ncn3Cc2ncccc2Cl)C1
InChIInChI=1S/C20H25ClN6O/c1-19(2,3)18-24-16(26-9-7-20(4,28)11-26)15-17(25-18)27(12-23-15)10-14-13(21)6-5-8-22-14/h5-6,8,12,28H,7,9-11H2,1-4H3
InChIKeyPQGUFBGBQMJURE-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.18
Rot. Bonds3

About 1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol

1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol (PubChem CID 86764155) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol
PubChem CID86764155
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC Name1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2nc(C(C)(C)C)nc3c2ncn3Cc2ncccc2Cl)C1
InChIInChI=1S/C20H25ClN6O/c1-19(2,3)18-24-16(26-9-7-20(4,28)11-26)15-17(25-18)27(12-23-15)10-14-13(21)6-5-8-22-14/h5-6,8,12,28H,7,9-11H2,1-4H3
InChIKeyPQGUFBGBQMJURE-UHFFFAOYSA-N
XLogP3.18
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol (CID 86764155) is 1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(c2nc(C(C)(C)C)nc3c2ncn3Cc2ncccc2Cl)C1.
What is the InChIKey of 1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is PQGUFBGBQMJURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O/c1-19(2,3)18-24-16(26-9-7-20(4,28)11-26)15-17(25-18)27(12-23-15)10-14-13(21)6-5-8-22-14/h5-6,8,12,28H,7,9-11H2,1-4H3.
What are the key properties of 1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol?
1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 400.91 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 86764155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).