5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine

C16H17FN6O — CID 154649246

IUPAC5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine
SMILESNc1nc(N2CCCOCC2)c2c(F)cc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C16H17FN6O/c17-11-8-10(12-2-3-19-22-12)9-13-14(11)15(21-16(18)20-13)23-4-1-6-24-7-5-23/h2-3,8-9H,1,4-7H2,(H,19,22)(H2,18,20,21)
InChIKeyAQECKOXRSGYRKJ-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.97
Rot. Bonds2

About 5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine

5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine (PubChem CID 154649246) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine
PubChem CID154649246
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine
SMILESNc1nc(N2CCCOCC2)c2c(F)cc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C16H17FN6O/c17-11-8-10(12-2-3-19-22-12)9-13-14(11)15(21-16(18)20-13)23-4-1-6-24-7-5-23/h2-3,8-9H,1,4-7H2,(H,19,22)(H2,18,20,21)
InChIKeyAQECKOXRSGYRKJ-UHFFFAOYSA-N
XLogP1.97
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine?
The IUPAC name of 5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine (CID 154649246) is 5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine.
What is the SMILES notation for 5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine?
The canonical SMILES for 5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine is Nc1nc(N2CCCOCC2)c2c(F)cc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of 5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine?
The InChIKey is AQECKOXRSGYRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c17-11-8-10(12-2-3-19-22-12)9-13-14(11)15(21-16(18)20-13)23-4-1-6-24-7-5-23/h2-3,8-9H,1,4-7H2,(H,19,22)(H2,18,20,21).
What are the key properties of 5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine?
5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine has a molecular weight of 328.35 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1,4-oxazepan-4-yl)-7-(1H-pyrazol-5-yl)quinazolin-2-amine is sourced from PubChem (CID 154649246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).