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

C17H18N6O2 — CID 164708164

IUPAC(1S,2R,4S,5R)-5-[[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]3O[C@H]2C[C@H]3O)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C17H18N6O2/c18-17-21-11-5-8(10-3-4-19-23-10)1-2-9(11)16(22-17)20-12-6-15-13(24)7-14(12)25-15/h1-5,12-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22)/t12-,13-,14+,15+/m1/s1
InChIKeyLQWBTVLCKIVAKU-KBXIAJHMSA-N
MW338.37 g/mol
LogP1.30
Rot. Bonds3

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

(1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol (PubChem CID 164708164) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
PubChem CID164708164
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name(1S,2R,4S,5R)-5-[[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]3O[C@H]2C[C@H]3O)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C17H18N6O2/c18-17-21-11-5-8(10-3-4-19-23-10)1-2-9(11)16(22-17)20-12-6-15-13(24)7-14(12)25-15/h1-5,12-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22)/t12-,13-,14+,15+/m1/s1
InChIKeyLQWBTVLCKIVAKU-KBXIAJHMSA-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 (1S,2R,4S,5R)-5-[[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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Related Compounds

cis-(1R,3S)-3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]cyclohexan-1-ol
CID 154649439
trans-(1S,3S)-3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]cyclohexan-1-ol
CID 155006599
cis-(1S,3R)-3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]cyclohexan-1-ol
CID 156786008
3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]cyclohexan-1-ol
CID 175157355
cis-(1S,2R)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
CID 137417566
cis-(1R,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
CID 137417575
3-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
CID 137417576
3-[(oxolan-2-ylmethylamino)methyl]-7-(1H-pyrazol-5-yl)quinolin-2-amine
CID 137417892
trans-(1S,2S)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
CID 137417940
cis-(1R,2S)-2-[[2-(cyclobutylamino)-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
CID 137417942
trans-(1R,2R)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
CID 137417969
4-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]cyclohexan-1-ol
CID 137418005

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol (CID 164708164) is (1S,2R,4S,5R)-5-[[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 (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4S,5R)-5-[[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]3O[C@H]2C[C@H]3O)c2ccc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The InChIKey is LQWBTVLCKIVAKU-KBXIAJHMSA-N. The full InChI is InChI=1S/C17H18N6O2/c18-17-21-11-5-8(10-3-4-19-23-10)1-2-9(11)16(22-17)20-12-6-15-13(24)7-14(12)25-15/h1-5,12-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22)/t12-,13-,14+,15+/m1/s1.
What are the key properties of (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
(1S,2R,4S,5R)-5-[[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 (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 164708164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).