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

C27H23F6N5 — CID 22030080

IUPAC2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CCN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C27H23F6N5/c28-26(29,30)18-6-8-19(9-7-18)35-25-20-10-5-17(24-21(27(31,32)33)4-3-12-34-24)16-22(20)36-23(37-25)11-15-38-13-1-2-14-38/h3-10,12,16H,1-2,11,13-15H2,(H,35,36,37)
InChIKeyHBKSVRJUPJKKTN-UHFFFAOYSA-N
MW531.50 g/mol
LogP7.11
Rot. Bonds6

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

2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030080) has the molecular formula C27H23F6N5 and a molecular weight of 531.50 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030080
Molecular FormulaC27H23F6N5
Molecular Weight531.50 g/mol
Exact Mass531.19
IUPAC Name2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CCN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C27H23F6N5/c28-26(29,30)18-6-8-19(9-7-18)35-25-20-10-5-17(24-21(27(31,32)33)4-3-12-34-24)16-22(20)36-23(37-25)11-15-38-13-1-2-14-38/h3-10,12,16H,1-2,11,13-15H2,(H,35,36,37)
InChIKeyHBKSVRJUPJKKTN-UHFFFAOYSA-N
XLogP7.11
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030080) is 2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(CCN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is HBKSVRJUPJKKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5/c28-26(29,30)18-6-8-19(9-7-18)35-25-20-10-5-17(24-21(27(31,32)33)4-3-12-34-24)16-22(20)36-23(37-25)11-15-38-13-1-2-14-38/h3-10,12,16H,1-2,11,13-15H2,(H,35,36,37).
What are the key properties of 2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 531.50 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).