N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine

C27H23ClFN7O — CID 172621966

IUPACN-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine
SMILESCC(C)(Oc1cc(-c2cnn(C3CC3)c2)cc2ncnc(Nc3ccc(F)c(Cl)c3)c12)c1ncccn1
InChIInChI=1S/C27H23ClFN7O/c1-27(2,26-30-8-3-9-31-26)37-23-11-16(17-13-34-36(14-17)19-5-6-19)10-22-24(23)25(33-15-32-22)35-18-4-7-21(29)20(28)12-18/h3-4,7-15,19H,5-6H2,1-2H3,(H,32,33,35)
InChIKeyKDKDHERFPXJVKN-UHFFFAOYSA-N
MW515.98 g/mol
LogP6.47
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine (PubChem CID 172621966) has the molecular formula C27H23ClFN7O and a molecular weight of 515.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine
PubChem CID172621966
Molecular FormulaC27H23ClFN7O
Molecular Weight515.98 g/mol
Exact Mass515.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine
SMILESCC(C)(Oc1cc(-c2cnn(C3CC3)c2)cc2ncnc(Nc3ccc(F)c(Cl)c3)c12)c1ncccn1
InChIInChI=1S/C27H23ClFN7O/c1-27(2,26-30-8-3-9-31-26)37-23-11-16(17-13-34-36(14-17)19-5-6-19)10-22-24(23)25(33-15-32-22)35-18-4-7-21(29)20(28)12-18/h3-4,7-15,19H,5-6H2,1-2H3,(H,32,33,35)
InChIKeyKDKDHERFPXJVKN-UHFFFAOYSA-N
XLogP6.47
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.98
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine
CID 172621898
N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
CID 127045270
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885046
N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide
CID 146268494
2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxycyclobutan-1-ol
CID 165120340
N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
CID 172621960
N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68675397
N-(3-chloro-4-fluorophenyl)-6-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 18946175
N-(3-chloro-4-fluorophenyl)-9-cyclopropylpurin-6-amine
CID 154829347
N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine (CID 172621966) is N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine is CC(C)(Oc1cc(-c2cnn(C3CC3)c2)cc2ncnc(Nc3ccc(F)c(Cl)c3)c12)c1ncccn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine?
The InChIKey is KDKDHERFPXJVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN7O/c1-27(2,26-30-8-3-9-31-26)37-23-11-16(17-13-34-36(14-17)19-5-6-19)10-22-24(23)25(33-15-32-22)35-18-4-7-21(29)20(28)12-18/h3-4,7-15,19H,5-6H2,1-2H3,(H,32,33,35).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine has a molecular weight of 515.98 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine is sourced from PubChem (CID 172621966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).