2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

C39H41F3N8S — CID 68724587

IUPAC2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccc(CNc2nc(N3CCCCC3)nc3ccccc23)c1.c1csc(CNc2nc(N3CCCCC3)nc3ccccc23)c1
InChIInChI=1S/C21H21F3N4.C18H20N4S/c22-21(23,24)16-8-6-7-15(13-16)14-25-19-17-9-2-3-10-18(17)26-20(27-19)28-11-4-1-5-12-28;1-4-10-22(11-5-1)18-20-16-9-3-2-8-15(16)17(21-18)19-13-14-7-6-12-23-14/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,25,26,27);2-3,6-9,12H,1,4-5,10-11,13H2,(H,19,20,21)
InChIKeyCHNKPOPCRKQYLN-UHFFFAOYSA-N
MW710.87 g/mol
LogP9.54
Rot. Bonds8

About 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 68724587) has the molecular formula C39H41F3N8S and a molecular weight of 710.87 g/mol. Its IUPAC name is 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
PubChem CID68724587
Molecular FormulaC39H41F3N8S
Molecular Weight710.87 g/mol
Exact Mass710.31
IUPAC Name2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccc(CNc2nc(N3CCCCC3)nc3ccccc23)c1.c1csc(CNc2nc(N3CCCCC3)nc3ccccc23)c1
InChIInChI=1S/C21H21F3N4.C18H20N4S/c22-21(23,24)16-8-6-7-15(13-16)14-25-19-17-9-2-3-10-18(17)26-20(27-19)28-11-4-1-5-12-28;1-4-10-22(11-5-1)18-20-16-9-3-2-8-15(16)17(21-18)19-13-14-7-6-12-23-14/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,25,26,27);2-3,6-9,12H,1,4-5,10-11,13H2,(H,19,20,21)
InChIKeyCHNKPOPCRKQYLN-UHFFFAOYSA-N
XLogP9.54
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(thiophen-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3235425
Benzyl-(2-thiophen-2-yl-quinazolin-4-yl)-amine
CID 2573787
4-(4-Methylpiperazin-1-yl)-2-thiophen-2-ylquinazoline
CID 2520263
N-tert-butyl-6-(thiophen-2-yl)-2-(trifluoromethyl)quinazolin-4-amine
CID 5330920
4-[4-(2-Fluorophenyl)piperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 2469099
4-(4-Ethylpiperazin-1-yl)-2-thiophen-2-ylquinazoline
CID 2514355
N-(1-benzylpiperidin-4-yl)-2-thiophen-2-ylquinazolin-4-amine
CID 2527472
4-(4-Phenylpiperazin-1-yl)-2-thiophen-2-ylquinazoline
CID 2573408
N-[(2-fluorophenyl)methyl]-N-methyl-2-thiophen-2-ylquinazolin-4-amine
CID 2573666
N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine
CID 2574158
N-(thiophen-2-ylmethyl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3232692
6-[2-[(dimethylamino)methyl]phenyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3233057

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The IUPAC name of 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 68724587) is 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The canonical SMILES for 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is FC(F)(F)c1cccc(CNc2nc(N3CCCCC3)nc3ccccc23)c1.c1csc(CNc2nc(N3CCCCC3)nc3ccccc23)c1.
What is the InChIKey of 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The InChIKey is CHNKPOPCRKQYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4.C18H20N4S/c22-21(23,24)16-8-6-7-15(13-16)14-25-19-17-9-2-3-10-18(17)26-20(27-19)28-11-4-1-5-12-28;1-4-10-22(11-5-1)18-20-16-9-3-2-8-15(16)17(21-18)19-13-14-7-6-12-23-14/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,25,26,27);2-3,6-9,12H,1,4-5,10-11,13H2,(H,19,20,21).
What are the key properties of 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 710.87 g/mol, XLogP of 9.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 68724587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).