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

C15H16N6O2 — CID 154649350

IUPAC(3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol
SMILESNc1nc(N[C@@H]2COC[C@H]2O)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C15H16N6O2/c16-15-19-11-5-8(10-3-4-17-21-10)1-2-9(11)14(20-15)18-12-6-23-7-13(12)22/h1-5,12-13,22H,6-7H2,(H,17,21)(H3,16,18,19,20)/t12-,13-/m1/s1
InChIKeyIDIYXWJZLAZHCV-CHWSQXEVSA-N
MW312.33 g/mol
LogP0.77
Rot. Bonds3

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

(3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol (PubChem CID 154649350) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is (3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol
PubChem CID154649350
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name(3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol
SMILESNc1nc(N[C@@H]2COC[C@H]2O)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C15H16N6O2/c16-15-19-11-5-8(10-3-4-17-21-10)1-2-9(11)14(20-15)18-12-6-23-7-13(12)22/h1-5,12-13,22H,6-7H2,(H,17,21)(H3,16,18,19,20)/t12-,13-/m1/s1
InChIKeyIDIYXWJZLAZHCV-CHWSQXEVSA-N
XLogP0.77
TPSA121.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol (CID 154649350) is (3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol is Nc1nc(N[C@@H]2COC[C@H]2O)c2ccc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of (3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol?
The InChIKey is IDIYXWJZLAZHCV-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H16N6O2/c16-15-19-11-5-8(10-3-4-17-21-10)1-2-9(11)14(20-15)18-12-6-23-7-13(12)22/h1-5,12-13,22H,6-7H2,(H,17,21)(H3,16,18,19,20)/t12-,13-/m1/s1.
What are the key properties of (3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol?
(3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol has a molecular weight of 312.33 g/mol, XLogP of 0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol is sourced from PubChem (CID 154649350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).