[(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate

C21H19FN6O2 — CID 140558404

IUPAC[(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate
SMILESCc1cc(Nc2nc(C(OC(N)=O)c3ccc(F)cc3C)nc3ccccc23)n[nH]1
InChIInChI=1S/C21H19FN6O2/c1-11-9-13(22)7-8-14(11)18(30-21(23)29)20-24-16-6-4-3-5-15(16)19(26-20)25-17-10-12(2)27-28-17/h3-10,18H,1-2H3,(H2,23,29)(H2,24,25,26,27,28)
InChIKeyHTJMZGGYMNUCJW-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.04
Rot. Bonds5

About [(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate

[(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate (PubChem CID 140558404) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is [(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate.

Molecular Properties

Compound Name[(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate
PubChem CID140558404
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name[(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate
SMILESCc1cc(Nc2nc(C(OC(N)=O)c3ccc(F)cc3C)nc3ccccc23)n[nH]1
InChIInChI=1S/C21H19FN6O2/c1-11-9-13(22)7-8-14(11)18(30-21(23)29)20-24-16-6-4-3-5-15(16)19(26-20)25-17-10-12(2)27-28-17/h3-10,18H,1-2H3,(H2,23,29)(H2,24,25,26,27,28)
InChIKeyHTJMZGGYMNUCJW-UHFFFAOYSA-N
XLogP4.04
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate?
The IUPAC name of [(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate (CID 140558404) is [(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate.
What is the SMILES notation for [(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate?
The canonical SMILES for [(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate is Cc1cc(Nc2nc(C(OC(N)=O)c3ccc(F)cc3C)nc3ccccc23)n[nH]1.
What is the InChIKey of [(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate?
The InChIKey is HTJMZGGYMNUCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-11-9-13(22)7-8-14(11)18(30-21(23)29)20-24-16-6-4-3-5-15(16)19(26-20)25-17-10-12(2)27-28-17/h3-10,18H,1-2H3,(H2,23,29)(H2,24,25,26,27,28).
What are the key properties of [(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate?
[(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate has a molecular weight of 406.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate is sourced from PubChem (CID 140558404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).