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

C19H23ClN6O — CID 86763489

IUPAC1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CCC(O)C2)c2ncn(Cc3cccnc3Cl)c2n1
InChIInChI=1S/C19H23ClN6O/c1-19(2,3)18-23-16(25-8-6-13(27)10-25)14-17(24-18)26(11-22-14)9-12-5-4-7-21-15(12)20/h4-5,7,11,13,27H,6,8-10H2,1-3H3
InChIKeyLWJAWEONGDSKOY-UHFFFAOYSA-N
MW386.89 g/mol
LogP2.79
Rot. Bonds3

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

1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol (PubChem CID 86763489) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is 1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
PubChem CID86763489
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CCC(O)C2)c2ncn(Cc3cccnc3Cl)c2n1
InChIInChI=1S/C19H23ClN6O/c1-19(2,3)18-23-16(25-8-6-13(27)10-25)14-17(24-18)26(11-22-14)9-12-5-4-7-21-15(12)20/h4-5,7,11,13,27H,6,8-10H2,1-3H3
InChIKeyLWJAWEONGDSKOY-UHFFFAOYSA-N
XLogP2.79
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
CID 86295836
(3S)-1-[2-tert-butyl-9-[(5-methyltetrazol-5-yl)methyl]purin-6-yl]pyrrolidin-3-ol
CID 134518362
2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
CID 140702049
2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
CID 140702047
(3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 85469533
1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 62916132
1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol
CID 168921173
2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone
CID 86763372
(3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 86305337
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine
CID 86764913
1-(2-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 129170820
1-[(2-chloro-3-pyridinyl)methyl]pyrrolidine-3,4-diol
CID 106668639

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol (CID 86763489) is 1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol is CC(C)(C)c1nc(N2CCC(O)C2)c2ncn(Cc3cccnc3Cl)c2n1.
What is the InChIKey of 1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol?
The InChIKey is LWJAWEONGDSKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-19(2,3)18-23-16(25-8-6-13(27)10-25)14-17(24-18)26(11-22-14)9-12-5-4-7-21-15(12)20/h4-5,7,11,13,27H,6,8-10H2,1-3H3.
What are the key properties of 1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol?
1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol has a molecular weight of 386.89 g/mol, XLogP of 2.79, 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-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 86763489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).