1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol

C17H22N6O2 — CID 125157984

IUPAC1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc([C@H]3CCOC3)cc(N3CCc4[nH]ncc4C3)n2)C1
InChIInChI=1S/C17H22N6O2/c24-13-8-23(9-13)17-19-15(11-2-4-25-10-11)5-16(20-17)22-3-1-14-12(7-22)6-18-21-14/h5-6,11,13,24H,1-4,7-10H2,(H,18,21)/t11-/m0/s1
InChIKeyQELBEJIQUXZUCO-NSHDSACASA-N
MW342.40 g/mol
LogP0.45
Rot. Bonds3

About 1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol

1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol (PubChem CID 125157984) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol
PubChem CID125157984
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc([C@H]3CCOC3)cc(N3CCc4[nH]ncc4C3)n2)C1
InChIInChI=1S/C17H22N6O2/c24-13-8-23(9-13)17-19-15(11-2-4-25-10-11)5-16(20-17)22-3-1-14-12(7-22)6-18-21-14/h5-6,11,13,24H,1-4,7-10H2,(H,18,21)/t11-/m0/s1
InChIKeyQELBEJIQUXZUCO-NSHDSACASA-N
XLogP0.45
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol (CID 125157984) is 1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol is OC1CN(c2nc([C@H]3CCOC3)cc(N3CCc4[nH]ncc4C3)n2)C1.
What is the InChIKey of 1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is QELBEJIQUXZUCO-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N6O2/c24-13-8-23(9-13)17-19-15(11-2-4-25-10-11)5-16(20-17)22-3-1-14-12(7-22)6-18-21-14/h5-6,11,13,24H,1-4,7-10H2,(H,18,21)/t11-/m0/s1.
What are the key properties of 1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol?
1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 342.40 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 125157984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).