(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol

C22H19F3N4O2 — CID 30282621

IUPAC(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol
SMILESCc1ccc([C@@](O)(CCNc2nc(-c3cccnc3)nc3ccccc23)C(F)(F)F)o1
InChIInChI=1S/C22H19F3N4O2/c1-14-8-9-18(31-14)21(30,22(23,24)25)10-12-27-20-16-6-2-3-7-17(16)28-19(29-20)15-5-4-11-26-13-15/h2-9,11,13,30H,10,12H2,1H3,(H,27,28,29)/t21-/m0/s1
InChIKeyKZVSTQGPYVJNGR-NRFANRHFSA-N
MW428.41 g/mol
LogP4.85
Rot. Bonds6

About (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol

(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol (PubChem CID 30282621) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol
PubChem CID30282621
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol
SMILESCc1ccc([C@@](O)(CCNc2nc(-c3cccnc3)nc3ccccc23)C(F)(F)F)o1
InChIInChI=1S/C22H19F3N4O2/c1-14-8-9-18(31-14)21(30,22(23,24)25)10-12-27-20-16-6-2-3-7-17(16)28-19(29-20)15-5-4-11-26-13-15/h2-9,11,13,30H,10,12H2,1H3,(H,27,28,29)/t21-/m0/s1
InChIKeyKZVSTQGPYVJNGR-NRFANRHFSA-N
XLogP4.85
TPSA84.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol with MolForge

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Related Compounds

(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]butan-2-ol
CID 99786902
N-(2-cyclopropylethyl)-2-pyridin-3-ylquinazolin-4-amine
CID 133324203
N-[2-(4-fluorophenyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 9311182
N-prop-2-ynyl-2-pyridin-3-ylquinazolin-4-amine
CID 9251922
N-[(2-methylphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 9251567
2-(5-methylfuran-2-yl)-1-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 133353265
1,1,1,3,3,3-hexafluoro-2-[4-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]propan-2-ol
CID 127027820
N-methyl-2-pyridin-3-ylquinazolin-4-amine;propane
CID 142952952
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2545874
N-(2-cyclopropyl-2-methoxypropyl)-2-pyridin-3-ylquinazolin-4-amine
CID 166215085
N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 133344251
N-propan-2-yl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide
CID 8567435

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol (CID 30282621) is (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol is Cc1ccc([C@@](O)(CCNc2nc(-c3cccnc3)nc3ccccc23)C(F)(F)F)o1.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol?
The InChIKey is KZVSTQGPYVJNGR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-14-8-9-18(31-14)21(30,22(23,24)25)10-12-27-20-16-6-2-3-7-17(16)28-19(29-20)15-5-4-11-26-13-15/h2-9,11,13,30H,10,12H2,1H3,(H,27,28,29)/t21-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol?
(2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol has a molecular weight of 428.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-[(2-pyridin-3-ylquinazolin-4-yl)amino]butan-2-ol is sourced from PubChem (CID 30282621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).