(3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol

C16H18N6O2 — CID 154649406

IUPAC(3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol
SMILESNc1nc(N[C@H]2COC[C@@H](O)C2)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C16H18N6O2/c17-16-20-14-5-9(13-3-4-18-22-13)1-2-12(14)15(21-16)19-10-6-11(23)8-24-7-10/h1-5,10-11,23H,6-8H2,(H,18,22)(H3,17,19,20,21)/t10-,11+/m1/s1
InChIKeyYDXAXKGQNPATMW-MNOVXSKESA-N
MW326.36 g/mol
LogP1.16
Rot. Bonds3

About (3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol

(3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol (PubChem CID 154649406) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol
PubChem CID154649406
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name(3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol
SMILESNc1nc(N[C@H]2COC[C@@H](O)C2)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C16H18N6O2/c17-16-20-14-5-9(13-3-4-18-22-13)1-2-12(14)15(21-16)19-10-6-11(23)8-24-7-10/h1-5,10-11,23H,6-8H2,(H,18,22)(H3,17,19,20,21)/t10-,11+/m1/s1
InChIKeyYDXAXKGQNPATMW-MNOVXSKESA-N
XLogP1.16
TPSA121.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol?
The IUPAC name of (3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol (CID 154649406) is (3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol is Nc1nc(N[C@H]2COC[C@@H](O)C2)c2ccc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of (3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol?
The InChIKey is YDXAXKGQNPATMW-MNOVXSKESA-N. The full InChI is InChI=1S/C16H18N6O2/c17-16-20-14-5-9(13-3-4-18-22-13)1-2-12(14)15(21-16)19-10-6-11(23)8-24-7-10/h1-5,10-11,23H,6-8H2,(H,18,22)(H3,17,19,20,21)/t10-,11+/m1/s1.
What are the key properties of (3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol?
(3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol has a molecular weight of 326.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol is sourced from PubChem (CID 154649406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).