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

C21H16F3N5O2 — CID 66614322

IUPACmethyl 2-[difluoro-(4-fluorophenyl)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)cc3)nc2c1
InChIInChI=1S/C21H16F3N5O2/c1-11-9-17(29-28-11)26-18-15-8-3-12(19(30)31-2)10-16(15)25-20(27-18)21(23,24)13-4-6-14(22)7-5-13/h3-10H,1-2H3,(H2,25,26,27,28,29)
InChIKeyCUIPWIWTTBQNCA-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.47
Rot. Bonds5

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

methyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate (PubChem CID 66614322) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is methyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate
PubChem CID66614322
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Namemethyl 2-[difluoro-(4-fluorophenyl)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)cc3)nc2c1
InChIInChI=1S/C21H16F3N5O2/c1-11-9-17(29-28-11)26-18-15-8-3-12(19(30)31-2)10-16(15)25-20(27-18)21(23,24)13-4-6-14(22)7-5-13/h3-10H,1-2H3,(H2,25,26,27,28,29)
InChIKeyCUIPWIWTTBQNCA-UHFFFAOYSA-N
XLogP4.47
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate (CID 66614322) is methyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[difluoro-(4-fluorophenyl)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)cc3)nc2c1.
What is the InChIKey of methyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate?
The InChIKey is CUIPWIWTTBQNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-11-9-17(29-28-11)26-18-15-8-3-12(19(30)31-2)10-16(15)25-20(27-18)21(23,24)13-4-6-14(22)7-5-13/h3-10H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of methyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate?
methyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate has a molecular weight of 427.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carboxylate is sourced from PubChem (CID 66614322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).