N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine

C41H38ClF7N8 — CID 159078053

IUPACN-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine
SMILESFC1(F)CCN(c2nc(NCc3ccc(C(F)(F)F)cc3)nc3ccccc23)CC1.FC1(F)CCN(c2nc(NCc3ccc(Cl)cc3)nc3ccccc23)CC1
InChIInChI=1S/C21H19F5N4.C20H19ClF2N4/c22-20(23)9-11-30(12-10-20)18-16-3-1-2-4-17(16)28-19(29-18)27-13-14-5-7-15(8-6-14)21(24,25)26;21-15-7-5-14(6-8-15)13-24-19-25-17-4-2-1-3-16(17)18(26-19)27-11-9-20(22,23)10-12-27/h1-8H,9-13H2,(H,27,28,29);1-8H,9-13H2,(H,24,25,26)
InChIKeyKAMQELRTIOIZEH-UHFFFAOYSA-N
MW811.25 g/mol
LogP10.63
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine

N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine (PubChem CID 159078053) has the molecular formula C41H38ClF7N8 and a molecular weight of 811.25 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine
PubChem CID159078053
Molecular FormulaC41H38ClF7N8
Molecular Weight811.25 g/mol
Exact Mass810.28
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine
SMILESFC1(F)CCN(c2nc(NCc3ccc(C(F)(F)F)cc3)nc3ccccc23)CC1.FC1(F)CCN(c2nc(NCc3ccc(Cl)cc3)nc3ccccc23)CC1
InChIInChI=1S/C21H19F5N4.C20H19ClF2N4/c22-20(23)9-11-30(12-10-20)18-16-3-1-2-4-17(16)28-19(29-18)27-13-14-5-7-15(8-6-14)21(24,25)26;21-15-7-5-14(6-8-15)13-24-19-25-17-4-2-1-3-16(17)18(26-19)27-11-9-20(22,23)10-12-27/h1-8H,9-13H2,(H,27,28,29);1-8H,9-13H2,(H,24,25,26)
InChIKeyKAMQELRTIOIZEH-UHFFFAOYSA-N
XLogP10.63
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.25
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine with MolForge

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Related Compounds

Nsc343227
CID 335083
(3-{[2-(4-Chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine
CID 1591101
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 12084393
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-amine
CID 21100436
N'-[2-(4-Chloro-phenyl)-quinazolin-4-yl]-N,N-dimethyl-propane-1,3-diamine
CID 1591099
N4-Benzyl-N2-(4-chlorophenyl)quinazoline-2,4-diamine
CID 2351737
N-[(3-chlorophenyl)methyl]-2-phenylquinazolin-4-amine
CID 2452792
N-[(4-chlorophenyl)methyl]-2-phenylquinazolin-4-amine
CID 2456309
N-[(2-chlorophenyl)methyl]-2-phenylquinazolin-4-amine
CID 2465033
2-(2-Chlorophenyl)-4-piperazin-1-ylquinazoline
CID 3232608
6-chloro-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
CID 11374791
N'-(2-{4-[bis-(4-chlorophenyl)methyl]piperazin-1-ylmethyl}quinazolin-4-yl)-N,N-dimethylpropane-1,3-diamine
CID 12001922

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine (CID 159078053) is N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine is FC1(F)CCN(c2nc(NCc3ccc(C(F)(F)F)cc3)nc3ccccc23)CC1.FC1(F)CCN(c2nc(NCc3ccc(Cl)cc3)nc3ccccc23)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine?
The InChIKey is KAMQELRTIOIZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4.C20H19ClF2N4/c22-20(23)9-11-30(12-10-20)18-16-3-1-2-4-17(16)28-19(29-18)27-13-14-5-7-15(8-6-14)21(24,25)26;21-15-7-5-14(6-8-15)13-24-19-25-17-4-2-1-3-16(17)18(26-19)27-11-9-20(22,23)10-12-27/h1-8H,9-13H2,(H,27,28,29);1-8H,9-13H2,(H,24,25,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine?
N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine has a molecular weight of 811.25 g/mol, XLogP of 10.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine is sourced from PubChem (CID 159078053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).