6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine

C30H32F3N5O2 — CID 44532843

IUPAC6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine
SMILESCOc1cc2nc(N3CCC(CNCc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C30H32F3N5O2/c1-39-26-15-24-25(16-27(26)40-2)36-29(37-28(24)34)38-13-11-20(12-14-38)18-35-17-19-3-5-21(6-4-19)22-7-9-23(10-8-22)30(31,32)33/h3-10,15-16,20,35H,11-14,17-18H2,1-2H3,(H2,34,36,37)
InChIKeyUONBOYSLZUGXKE-UHFFFAOYSA-N
MW551.61 g/mol
LogP5.92
Rot. Bonds8

About 6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine

6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine (PubChem CID 44532843) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine
PubChem CID44532843
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC Name6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine
SMILESCOc1cc2nc(N3CCC(CNCc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C30H32F3N5O2/c1-39-26-15-24-25(16-27(26)40-2)36-29(37-28(24)34)38-13-11-20(12-14-38)18-35-17-19-3-5-21(6-4-19)22-7-9-23(10-8-22)30(31,32)33/h3-10,15-16,20,35H,11-14,17-18H2,1-2H3,(H2,34,36,37)
InChIKeyUONBOYSLZUGXKE-UHFFFAOYSA-N
XLogP5.92
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine (CID 44532843) is 6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine is COc1cc2nc(N3CCC(CNCc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine?
The InChIKey is UONBOYSLZUGXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-39-26-15-24-25(16-27(26)40-2)36-29(37-28(24)34)38-13-11-20(12-14-38)18-35-17-19-3-5-21(6-4-19)22-7-9-23(10-8-22)30(31,32)33/h3-10,15-16,20,35H,11-14,17-18H2,1-2H3,(H2,34,36,37).
What are the key properties of 6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine?
6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine has a molecular weight of 551.61 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 44532843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).