1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C19H17ClN8O2 — CID 142422865

IUPAC1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cc(Cl)ccn6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C19H17ClN8O2/c1-26-8-22-18-16(26)19(29)28(9-23-18)7-14-24-17(25-30-14)15-11-5-27(6-12(11)15)13-4-10(20)2-3-21-13/h2-4,8-9,11-12,15H,5-7H2,1H3/t11-,12+,15?
InChIKeyVEKRDFXHKYPUDM-ODOQXGPZSA-N
MW424.85 g/mol
LogP1.46
Rot. Bonds4

About 1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422865) has the molecular formula C19H17ClN8O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is 1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142422865
Molecular FormulaC19H17ClN8O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Name1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cc(Cl)ccn6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C19H17ClN8O2/c1-26-8-22-18-16(26)19(29)28(9-23-18)7-14-24-17(25-30-14)15-11-5-27(6-12(11)15)13-4-10(20)2-3-21-13/h2-4,8-9,11-12,15H,5-7H2,1H3/t11-,12+,15?
InChIKeyVEKRDFXHKYPUDM-ODOQXGPZSA-N
XLogP1.46
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422865) is 1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cc(Cl)ccn6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is VEKRDFXHKYPUDM-ODOQXGPZSA-N. The full InChI is InChI=1S/C19H17ClN8O2/c1-26-8-22-18-16(26)19(29)28(9-23-18)7-14-24-17(25-30-14)15-11-5-27(6-12(11)15)13-4-10(20)2-3-21-13/h2-4,8-9,11-12,15H,5-7H2,1H3/t11-,12+,15?.
What are the key properties of 1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 424.85 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1S,5R)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142422865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).