2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C30H29F6N5 — CID 87758901

IUPAC2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC(c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCCCCC1
InChIInChI=1S/C30H29F6N5/c1-19(41-16-5-3-2-4-6-17-41)27-39-25-18-20(26-24(30(34,35)36)8-7-15-37-26)9-14-23(25)28(40-27)38-22-12-10-21(11-13-22)29(31,32)33/h7-15,18-19H,2-6,16-17H2,1H3,(H,38,39,40)
InChIKeyVAUWTOZWLKIAEI-UHFFFAOYSA-N
MW573.59 g/mol
LogP8.80
Rot. Bonds5

About 2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 87758901) has the molecular formula C30H29F6N5 and a molecular weight of 573.59 g/mol. Its IUPAC name is 2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID87758901
Molecular FormulaC30H29F6N5
Molecular Weight573.59 g/mol
Exact Mass573.23
IUPAC Name2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC(c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCCCCC1
InChIInChI=1S/C30H29F6N5/c1-19(41-16-5-3-2-4-6-17-41)27-39-25-18-20(26-24(30(34,35)36)8-7-15-37-26)9-14-23(25)28(40-27)38-22-12-10-21(11-13-22)29(31,32)33/h7-15,18-19H,2-6,16-17H2,1H3,(H,38,39,40)
InChIKeyVAUWTOZWLKIAEI-UHFFFAOYSA-N
XLogP8.80
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 87758901) is 2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC(c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCCCCC1.
What is the InChIKey of 2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is VAUWTOZWLKIAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5/c1-19(41-16-5-3-2-4-6-17-41)27-39-25-18-20(26-24(30(34,35)36)8-7-15-37-26)9-14-23(25)28(40-27)38-22-12-10-21(11-13-22)29(31,32)33/h7-15,18-19H,2-6,16-17H2,1H3,(H,38,39,40).
What are the key properties of 2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 573.59 g/mol, XLogP of 8.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azocan-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 87758901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).