1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea

C25H20FN7O — CID 154573766

IUPAC1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1
InChIInChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-8-9-22-23(10-16)27-15-28-24(22)30-20-6-3-7-21(12-20)32-25(34)31-19-5-2-4-18(26)11-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34)
InChIKeyCGDYRZUPKPBLND-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.56
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea

1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea (PubChem CID 154573766) has the molecular formula C25H20FN7O and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
PubChem CID154573766
Molecular FormulaC25H20FN7O
Molecular Weight453.48 g/mol
Exact Mass453.17
IUPAC Name1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1
InChIInChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-8-9-22-23(10-16)27-15-28-24(22)30-20-6-3-7-21(12-20)32-25(34)31-19-5-2-4-18(26)11-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34)
InChIKeyCGDYRZUPKPBLND-UHFFFAOYSA-N
XLogP5.56
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3-Aminophenyl)-3-Tert-Butyl-1h-Pyrazol-5-Yl]-3-[4-(Quinazolin-4-Ylamino)phenyl]urea
CID 60202316
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CID 17747343
Aminoquinazoline, 19
CID 24863072
(1-Benzyl-1H-indazol-5-yl)-quinazolin-4-yl-amine
CID 44279444
N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
CID 134812662
5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
CID 156022479
1-(8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)imidazolidin-2-one
CID 118660806
N-[6-(4-tert-butylphenyl)pyrimidin-4-yl]quinolin-7-amine
CID 16749438
1-{4-[(6-Aminoquinazolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(3-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 42601396
1-{3-[(6-Aminoquinazolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 42608443
1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
CID 42608444
1-{4-[(6-Aminoquinolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(3-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 44462686

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea (CID 154573766) is 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea is Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is CGDYRZUPKPBLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-8-9-22-23(10-16)27-15-28-24(22)30-20-6-3-7-21(12-20)32-25(34)31-19-5-2-4-18(26)11-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34).
What are the key properties of 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 453.48 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 154573766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).