N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine

C32H29ClF6N4 — CID 87539529

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine
SMILESNCC1CCCC(CNc2nc(C=Cc3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc3cc(Cl)ccc23)C1
InChIInChI=1S/C32H29ClF6N4/c33-26-9-10-27-28(16-26)42-29(43-30(27)41-18-21-3-1-2-20(12-21)17-40)11-6-19-4-7-22(8-5-19)23-13-24(31(34,35)36)15-25(14-23)32(37,38)39/h4-11,13-16,20-21H,1-3,12,17-18,40H2,(H,41,42,43)
InChIKeyUFRDACIYZUGOPD-UHFFFAOYSA-N
MW619.05 g/mol
LogP9.34
Rot. Bonds7

About N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine (PubChem CID 87539529) has the molecular formula C32H29ClF6N4 and a molecular weight of 619.05 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine
PubChem CID87539529
Molecular FormulaC32H29ClF6N4
Molecular Weight619.05 g/mol
Exact Mass618.20
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine
SMILESNCC1CCCC(CNc2nc(C=Cc3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc3cc(Cl)ccc23)C1
InChIInChI=1S/C32H29ClF6N4/c33-26-9-10-27-28(16-26)42-29(43-30(27)41-18-21-3-1-2-20(12-21)17-40)11-6-19-4-7-22(8-5-19)23-13-24(31(34,35)36)15-25(14-23)32(37,38)39/h4-11,13-16,20-21H,1-3,12,17-18,40H2,(H,41,42,43)
InChIKeyUFRDACIYZUGOPD-UHFFFAOYSA-N
XLogP9.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.05
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine (CID 87539529) is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine is NCC1CCCC(CNc2nc(C=Cc3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc3cc(Cl)ccc23)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine?
The InChIKey is UFRDACIYZUGOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF6N4/c33-26-9-10-27-28(16-26)42-29(43-30(27)41-18-21-3-1-2-20(12-21)17-40)11-6-19-4-7-22(8-5-19)23-13-24(31(34,35)36)15-25(14-23)32(37,38)39/h4-11,13-16,20-21H,1-3,12,17-18,40H2,(H,41,42,43).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine?
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine has a molecular weight of 619.05 g/mol, XLogP of 9.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethenyl]-7-chloroquinazolin-4-amine is sourced from PubChem (CID 87539529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).