N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide

C23H23BrClFN6O — CID 146268494

IUPACN-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1.[Br-].[H+]
InChIInChI=1S/C23H22ClFN6O.BrH/c1-31-12-14(11-29-31)17-9-21-18(10-22(17)32-16-4-6-26-7-5-16)23(28-13-27-21)30-15-2-3-20(25)19(24)8-15;/h2-3,8-13,16,26H,4-7H2,1H3,(H,27,28,30);1H
InChIKeyRQOCJZSUMQGFMT-UHFFFAOYSA-N
MW533.83 g/mol
LogP1.81
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide

N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide (PubChem CID 146268494) has the molecular formula C23H23BrClFN6O and a molecular weight of 533.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide
PubChem CID146268494
Molecular FormulaC23H23BrClFN6O
Molecular Weight533.83 g/mol
Exact Mass532.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1.[Br-].[H+]
InChIInChI=1S/C23H22ClFN6O.BrH/c1-31-12-14(11-29-31)17-9-21-18(10-22(17)32-16-4-6-26-7-5-16)23(28-13-27-21)30-15-2-3-20(25)19(24)8-15;/h2-3,8-13,16,26H,4-7H2,1H3,(H,27,28,30);1H
InChIKeyRQOCJZSUMQGFMT-UHFFFAOYSA-N
XLogP1.81
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.83
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-N-piperidin-4-ylquinazoline-4,6-diamine
CID 146271115
N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
CID 127045270
4-N-(3-chloro-4-fluorophenyl)-7-[(3S)-oxolan-3-yl]oxy-6-N-piperidin-4-ylquinazoline-4,6-diamine
CID 122422259
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
6-(4-anilinocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 69204918
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-3-methylimidazolidin-2-one
CID 20819661
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyquinazolin-4-amine;hydrochloride
CID 68906665
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
4-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]morpholin-3-one
CID 20819686
1-[3-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]propyl]-1,3-diazinan-2-one
CID 20819651

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide (CID 146268494) is N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide is Cn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1.[Br-].[H+].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide?
The InChIKey is RQOCJZSUMQGFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O.BrH/c1-31-12-14(11-29-31)17-9-21-18(10-22(17)32-16-4-6-26-7-5-16)23(28-13-27-21)30-15-2-3-20(25)19(24)8-15;/h2-3,8-13,16,26H,4-7H2,1H3,(H,27,28,30);1H.
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide?
N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide has a molecular weight of 533.83 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine;hydron;bromide is sourced from PubChem (CID 146268494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).