1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol

C15H15F3N6O — CID 154649428

IUPAC1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol
SMILESNc1nc(NCC(O)CC(F)(F)F)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C15H15F3N6O/c16-15(17,18)6-9(25)7-20-13-10-2-1-8(11-3-4-21-24-11)5-12(10)22-14(19)23-13/h1-5,9,25H,6-7H2,(H,21,24)(H3,19,20,22,23)
InChIKeyHPBUHKXHNLHYBF-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.33
Rot. Bonds5

About 1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol

1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol (PubChem CID 154649428) has the molecular formula C15H15F3N6O and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol
PubChem CID154649428
Molecular FormulaC15H15F3N6O
Molecular Weight352.32 g/mol
Exact Mass352.13
IUPAC Name1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol
SMILESNc1nc(NCC(O)CC(F)(F)F)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C15H15F3N6O/c16-15(17,18)6-9(25)7-20-13-10-2-1-8(11-3-4-21-24-11)5-12(10)22-14(19)23-13/h1-5,9,25H,6-7H2,(H,21,24)(H3,19,20,22,23)
InChIKeyHPBUHKXHNLHYBF-UHFFFAOYSA-N
XLogP2.33
TPSA112.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol (CID 154649428) is 1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol is Nc1nc(NCC(O)CC(F)(F)F)c2ccc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of 1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol?
The InChIKey is HPBUHKXHNLHYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O/c16-15(17,18)6-9(25)7-20-13-10-2-1-8(11-3-4-21-24-11)5-12(10)22-14(19)23-13/h1-5,9,25H,6-7H2,(H,21,24)(H3,19,20,22,23).
What are the key properties of 1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol?
1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol has a molecular weight of 352.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 154649428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).