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

C26H21F6N5 — CID 22030273

IUPAC2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C26H21F6N5/c27-25(28,29)17-6-8-18(9-7-17)34-24-19-10-5-16(23-20(26(30,31)32)4-3-11-33-23)14-21(19)35-22(36-24)15-37-12-1-2-13-37/h3-11,14H,1-2,12-13,15H2,(H,34,35,36)
InChIKeyNDJHQUKVEXFVED-UHFFFAOYSA-N
MW517.48 g/mol
LogP7.07
Rot. Bonds5

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

2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030273) has the molecular formula C26H21F6N5 and a molecular weight of 517.48 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030273
Molecular FormulaC26H21F6N5
Molecular Weight517.48 g/mol
Exact Mass517.17
IUPAC Name2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C26H21F6N5/c27-25(28,29)17-6-8-18(9-7-17)34-24-19-10-5-16(23-20(26(30,31)32)4-3-11-33-23)14-21(19)35-22(36-24)15-37-12-1-2-13-37/h3-11,14H,1-2,12-13,15H2,(H,34,35,36)
InChIKeyNDJHQUKVEXFVED-UHFFFAOYSA-N
XLogP7.07
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.48
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030273) is 2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(CN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is NDJHQUKVEXFVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5/c27-25(28,29)17-6-8-18(9-7-17)34-24-19-10-5-16(23-20(26(30,31)32)4-3-11-33-23)14-21(19)35-22(36-24)15-37-12-1-2-13-37/h3-11,14H,1-2,12-13,15H2,(H,34,35,36).
What are the key properties of 2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 517.48 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).