JYKORFXYTCVGDX-UHFFFAOYSA-N

Name: JYKORFXYTCVGDX-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₂₂F₃N₇O — CID 159060627

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline

SMILESCOc1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cc3)nc2c1.c1ccc2ncncc2c1

InChIInChI=1S/C20H16F3N5O.C8H6N2/c1-11-9-17(28-27-11)25-18-15-8-7-14(29-2)10-16(15)24-19(26-18)20(22,23)12-3-5-13(21)6-4-12;1-2-4-8-7(3-1)5-9-6-10-8/h3-10H,1-2H3,(H2,24,25,26,27,28);1-6H

InChIKeyJYKORFXYTCVGDX-UHFFFAOYSA-N

MW529.53 g/mol

LogP6.32

Rot. Bonds5

About JYKORFXYTCVGDX-UHFFFAOYSA-N

JYKORFXYTCVGDX-UHFFFAOYSA-N (PubChem CID 159060627) has the molecular formula C₂₈H₂₂F₃N₇O and a molecular weight of 529.53 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline.

Molecular Properties

Compound Name	JYKORFXYTCVGDX-UHFFFAOYSA-N
PubChem CID	159060627
Molecular Formula	C₂₈H₂₂F₃N₇O
Molecular Weight	529.53 g/mol
Exact Mass	529.18
IUPAC Name	2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline
SMILES	COc1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cc3)nc2c1.c1ccc2ncncc2c1
InChI	InChI=1S/C20H16F3N5O.C8H6N2/c1-11-9-17(28-27-11)25-18-15-8-7-14(29-2)10-16(15)24-19(26-18)20(22,23)12-3-5-13(21)6-4-12;1-2-4-8-7(3-1)5-9-6-10-8/h3-10H,1-2H3,(H2,24,25,26,27,28);1-6H
InChIKey	JYKORFXYTCVGDX-UHFFFAOYSA-N
XLogP	6.32
TPSA	101.50 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of JYKORFXYTCVGDX-UHFFFAOYSA-N?

The IUPAC name of JYKORFXYTCVGDX-UHFFFAOYSA-N (CID 159060627) is 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline.

What is the SMILES notation for JYKORFXYTCVGDX-UHFFFAOYSA-N?

The canonical SMILES for JYKORFXYTCVGDX-UHFFFAOYSA-N is COc1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cc3)nc2c1.c1ccc2ncncc2c1.

What is the InChIKey of JYKORFXYTCVGDX-UHFFFAOYSA-N?

The InChIKey is JYKORFXYTCVGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O.C8H6N2/c1-11-9-17(28-27-11)25-18-15-8-7-14(29-2)10-16(15)24-19(26-18)20(22,23)12-3-5-13(21)6-4-12;1-2-4-8-7(3-1)5-9-6-10-8/h3-10H,1-2H3,(H2,24,25,26,27,28);1-6H.

What are the key properties of JYKORFXYTCVGDX-UHFFFAOYSA-N?

JYKORFXYTCVGDX-UHFFFAOYSA-N has a molecular weight of 529.53 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for JYKORFXYTCVGDX-UHFFFAOYSA-N is sourced from PubChem (CID 159060627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 159060627 — identifiers, structure, computed properties (public domain)

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