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

C19H23ClN6O — CID 86764488

IUPAC(3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CC[C@H](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/t13-/m0/s1
InChIKeyLWJAWEONGDSKOY-ZDUSSCGKSA-N
MW386.89 g/mol
LogP2.79
Rot. Bonds3

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

(3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol (PubChem CID 86764488) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is (3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
PubChem CID86764488
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name(3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CC[C@H](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/t13-/m0/s1
InChIKeyLWJAWEONGDSKOY-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol (CID 86764488) is (3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol is CC(C)(C)c1nc(N2CC[C@H](O)C2)c2ncn(Cc3cccnc3Cl)c2n1.
What is the InChIKey of (3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol?
The InChIKey is LWJAWEONGDSKOY-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of (3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol?
(3S)-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 (3S)-1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 86764488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).