methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate

C20H15F3N6O2 — CID 66613476

IUPACmethyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cn3)nc2c1
InChIInChI=1S/C20H15F3N6O2/c1-10-7-16(29-28-10)26-17-13-5-3-11(18(30)31-2)8-14(13)25-19(27-17)20(22,23)15-6-4-12(21)9-24-15/h3-9H,1-2H3,(H2,25,26,27,28,29)
InChIKeyVEBRGQIVECUPGJ-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate

methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate (PubChem CID 66613476) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate
PubChem CID66613476
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Namemethyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cn3)nc2c1
InChIInChI=1S/C20H15F3N6O2/c1-10-7-16(29-28-10)26-17-13-5-3-11(18(30)31-2)8-14(13)25-19(27-17)20(22,23)15-6-4-12(21)9-24-15/h3-9H,1-2H3,(H2,25,26,27,28,29)
InChIKeyVEBRGQIVECUPGJ-UHFFFAOYSA-N
XLogP3.87
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate (CID 66613476) is methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate is COC(=O)c1ccc2c(Nc3cc(C)[nH]n3)nc(C(F)(F)c3ccc(F)cn3)nc2c1.
What is the InChIKey of methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate?
The InChIKey is VEBRGQIVECUPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-10-7-16(29-28-10)26-17-13-5-3-11(18(30)31-2)8-14(13)25-19(27-17)20(22,23)15-6-4-12(21)9-24-15/h3-9H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate?
methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate is sourced from PubChem (CID 66613476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).