(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol

C17H18N6O2 — CID 157020744

IUPAC(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESNc1nc(N[C@@H]2C[C@H]3C[C@H](O)[C@@H]2O3)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C17H18N6O2/c18-17-21-12-5-8(11-3-4-19-23-11)1-2-10(12)16(22-17)20-13-6-9-7-14(24)15(13)25-9/h1-5,9,13-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22)/t9-,13+,14-,15+/m0/s1
InChIKeyYTMZLGJRCPIHRT-FESTWEEDSA-N
MW338.37 g/mol
LogP1.30
Rot. Bonds3

About (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol

(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol (PubChem CID 157020744) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
PubChem CID157020744
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESNc1nc(N[C@@H]2C[C@H]3C[C@H](O)[C@@H]2O3)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C17H18N6O2/c18-17-21-12-5-8(11-3-4-19-23-11)1-2-10(12)16(22-17)20-13-6-9-7-14(24)15(13)25-9/h1-5,9,13-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22)/t9-,13+,14-,15+/m0/s1
InChIKeyYTMZLGJRCPIHRT-FESTWEEDSA-N
XLogP1.30
TPSA121.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol (CID 157020744) is (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol is Nc1nc(N[C@@H]2C[C@H]3C[C@H](O)[C@@H]2O3)c2ccc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The InChIKey is YTMZLGJRCPIHRT-FESTWEEDSA-N. The full InChI is InChI=1S/C17H18N6O2/c18-17-21-12-5-8(11-3-4-19-23-11)1-2-10(12)16(22-17)20-13-6-9-7-14(24)15(13)25-9/h1-5,9,13-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22)/t9-,13+,14-,15+/m0/s1.
What are the key properties of (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol has a molecular weight of 338.37 g/mol, XLogP of 1.30, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 157020744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).