N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine

C25H21ClFN7O — CID 172621898

IUPACN-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine
SMILES[2H]C([2H])([2H])n1cc(-c2cc(OC(C)(C)c3ncccn3)c3c(Nc4ccc(F)c(Cl)c4)ncnc3c2)cn1
InChIInChI=1S/C25H21ClFN7O/c1-25(2,24-28-7-4-8-29-24)35-21-10-15(16-12-32-34(3)13-16)9-20-22(21)23(31-14-30-20)33-17-5-6-19(27)18(26)11-17/h4-14H,1-3H3,(H,30,31,33)/i3D3
InChIKeyFPSGQIKWLJHXAF-HPRDVNIFSA-N
MW492.96 g/mol
LogP5.67
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine (PubChem CID 172621898) has the molecular formula C25H21ClFN7O and a molecular weight of 492.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine
PubChem CID172621898
Molecular FormulaC25H21ClFN7O
Molecular Weight492.96 g/mol
Exact Mass492.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine
SMILES[2H]C([2H])([2H])n1cc(-c2cc(OC(C)(C)c3ncccn3)c3c(Nc4ccc(F)c(Cl)c4)ncnc3c2)cn1
InChIInChI=1S/C25H21ClFN7O/c1-25(2,24-28-7-4-8-29-24)35-21-10-15(16-12-32-34(3)13-16)9-20-22(21)23(31-14-30-20)33-17-5-6-19(27)18(26)11-17/h4-14H,1-3H3,(H,30,31,33)/i3D3
InChIKeyFPSGQIKWLJHXAF-HPRDVNIFSA-N
XLogP5.67
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-(1-cyclopropylpyrazol-4-yl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)quinazolin-4-amine
CID 172621966
N-(2,4-difluoro-3-methylphenyl)-7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
CID 172621960
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-quinoxalin-6-ylquinazolin-4-amine
CID 165120558
N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120422
N-(4-fluoropyrazolo[1,5-a]pyridin-5-yl)-7-(1-methylpyrazol-4-yl)-5-[(1R)-1-pyrimidin-2-ylethoxy]quinazolin-4-amine
CID 172621900
2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxycyclobutan-1-ol
CID 165120340
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)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide
CID 146268494
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
ethane;2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropanamide
CID 165120415
N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine
CID 171088963

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine (CID 172621898) is N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine is [2H]C([2H])([2H])n1cc(-c2cc(OC(C)(C)c3ncccn3)c3c(Nc4ccc(F)c(Cl)c4)ncnc3c2)cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine?
The InChIKey is FPSGQIKWLJHXAF-HPRDVNIFSA-N. The full InChI is InChI=1S/C25H21ClFN7O/c1-25(2,24-28-7-4-8-29-24)35-21-10-15(16-12-32-34(3)13-16)9-20-22(21)23(31-14-30-20)33-17-5-6-19(27)18(26)11-17/h4-14H,1-3H3,(H,30,31,33)/i3D3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine has a molecular weight of 492.96 g/mol, XLogP of 5.67, 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)-5-(2-pyrimidin-2-ylpropan-2-yloxy)-7-[1-(trideuteriomethyl)pyrazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 172621898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).