N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine

C25H15F4N5 — CID 70789673

IUPACN-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESFc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C25H15F4N5/c26-20-14-17(5-6-18(20)16-9-12-31-22(13-16)25(27,28)29)32-24-19-3-1-2-4-21(19)33-23(34-24)15-7-10-30-11-8-15/h1-14H,(H,32,33,34)
InChIKeySDUIXHZFDWWPSU-UHFFFAOYSA-N
MW461.42 g/mol
LogP6.66
Rot. Bonds4

About N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine

N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine (PubChem CID 70789673) has the molecular formula C25H15F4N5 and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
PubChem CID70789673
Molecular FormulaC25H15F4N5
Molecular Weight461.42 g/mol
Exact Mass461.13
IUPAC NameN-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESFc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C25H15F4N5/c26-20-14-17(5-6-18(20)16-9-12-31-22(13-16)25(27,28)29)32-24-19-3-1-2-4-21(19)33-23(34-24)15-7-10-30-11-8-15/h1-14H,(H,32,33,34)
InChIKeySDUIXHZFDWWPSU-UHFFFAOYSA-N
XLogP6.66
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The IUPAC name of N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine (CID 70789673) is N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine.
What is the SMILES notation for N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The canonical SMILES for N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine is Fc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1-c1ccnc(C(F)(F)F)c1.
What is the InChIKey of N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The InChIKey is SDUIXHZFDWWPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N5/c26-20-14-17(5-6-18(20)16-9-12-31-22(13-16)25(27,28)29)32-24-19-3-1-2-4-21(19)33-23(34-24)15-7-10-30-11-8-15/h1-14H,(H,32,33,34).
What are the key properties of N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine?
N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine has a molecular weight of 461.42 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine is sourced from PubChem (CID 70789673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).