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

C28H22F3N7O — CID 159060627

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

2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline (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 Name2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline
PubChem CID159060627
Molecular FormulaC28H22F3N7O
Molecular Weight529.53 g/mol
Exact Mass529.18
IUPAC Name2-[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
XLogP6.32
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Defosbarasertib
CID 16007391
CP466722
CID 44551660
N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide
CID 16221341
Pyrazoloquinazoline deriv., 32
CID 16221342
N-(3-fluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(propyl)amino]propoxy}quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide
CID 16221393
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Pyrazole, 16
CID 11567059
Triazolopyridazine, 10f
CID 24824705
Triazolopyridazine, 10a
CID 24864822
4-((6-(3-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)-7-methoxyquinoline
CID 24864823
Triazolopyridazine, 10c
CID 24864824
Triazolopyridazine, 10d
CID 24864825

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline (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 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline is COc1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cc3)nc2c1.c1ccc2ncncc2c1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline?
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 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline?
2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline 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 2-[difluoro-(4-fluorophenyl)methyl]-7-methoxy-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline is sourced from PubChem (CID 159060627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).