3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol

C27H27F3N4O — CID 58683674

IUPAC3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol
SMILESCC(C)(C)c1ccc(Nc2nc(CCCO)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C27H27F3N4O/c1-26(2,3)18-9-11-19(12-10-18)32-25-20-13-8-17(16-22(20)33-23(34-25)7-5-15-35)24-21(27(28,29)30)6-4-14-31-24/h4,6,8-14,16,35H,5,7,15H2,1-3H3,(H,32,33,34)
InChIKeyADYHSPAEDCIEJK-UHFFFAOYSA-N
MW480.53 g/mol
LogP6.68
Rot. Bonds6

About 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol

3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol (PubChem CID 58683674) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol
PubChem CID58683674
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol
SMILESCC(C)(C)c1ccc(Nc2nc(CCCO)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C27H27F3N4O/c1-26(2,3)18-9-11-19(12-10-18)32-25-20-13-8-17(16-22(20)33-23(34-25)7-5-15-35)24-21(27(28,29)30)6-4-14-31-24/h4,6,8-14,16,35H,5,7,15H2,1-3H3,(H,32,33,34)
InChIKeyADYHSPAEDCIEJK-UHFFFAOYSA-N
XLogP6.68
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 10216740
2-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030363
2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol
CID 22030071
methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate
CID 142908972
2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 11363965
2-[4-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperazin-1-yl]ethanol
CID 22030140
2-(propan-2-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030052
N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide
CID 22030526
2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile
CID 10480147
2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 59650763
2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 23537077
4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde
CID 22030448

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol?
The IUPAC name of 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol (CID 58683674) is 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol?
The canonical SMILES for 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol is CC(C)(C)c1ccc(Nc2nc(CCCO)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol?
The InChIKey is ADYHSPAEDCIEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-26(2,3)18-9-11-19(12-10-18)32-25-20-13-8-17(16-22(20)33-23(34-25)7-5-15-35)24-21(27(28,29)30)6-4-14-31-24/h4,6,8-14,16,35H,5,7,15H2,1-3H3,(H,32,33,34).
What are the key properties of 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol?
3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol has a molecular weight of 480.53 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol is sourced from PubChem (CID 58683674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).