2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C28H25F6N5 — CID 22030227

IUPAC2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CCCN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C28H25F6N5/c29-27(30,31)19-8-10-20(11-9-19)36-26-21-12-7-18(25-22(28(32,33)34)5-3-13-35-25)17-23(21)37-24(38-26)6-4-16-39-14-1-2-15-39/h3,5,7-13,17H,1-2,4,6,14-16H2,(H,36,37,38)
InChIKeyWEJBUBUHCUQAFH-UHFFFAOYSA-N
MW545.53 g/mol
LogP7.50
Rot. Bonds7

About 2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030227) has the molecular formula C28H25F6N5 and a molecular weight of 545.53 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030227
Molecular FormulaC28H25F6N5
Molecular Weight545.53 g/mol
Exact Mass545.20
IUPAC Name2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CCCN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C28H25F6N5/c29-27(30,31)19-8-10-20(11-9-19)36-26-21-12-7-18(25-22(28(32,33)34)5-3-13-35-25)17-23(21)37-24(38-26)6-4-16-39-14-1-2-15-39/h3,5,7-13,17H,1-2,4,6,14-16H2,(H,36,37,38)
InChIKeyWEJBUBUHCUQAFH-UHFFFAOYSA-N
XLogP7.50
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030227) is 2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(CCCN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is WEJBUBUHCUQAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N5/c29-27(30,31)19-8-10-20(11-9-19)36-26-21-12-7-18(25-22(28(32,33)34)5-3-13-35-25)17-23(21)37-24(38-26)6-4-16-39-14-1-2-15-39/h3,5,7-13,17H,1-2,4,6,14-16H2,(H,36,37,38).
What are the key properties of 2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 545.53 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylpropyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).