[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride

C44H49Cl3F2N10O6 — CID 157180615

IUPAC[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride
SMILESC.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)CC1C.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCNCC1C.Cl
InChIInChI=1S/C22H23ClFN5O3.C21H21ClFN5O3.CH4.ClH/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24;1-12-10-24-6-7-28(12)21(29)31-18-8-13-16(9-17(18)30-2)25-11-26-20(13)27-15-5-3-4-14(22)19(15)23;;/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27);3-5,8-9,11-12,24H,6-7,10H2,1-2H3,(H,25,26,27);1H4;1H
InChIKeyNUFKYMBQGSDREF-UHFFFAOYSA-N
MW958.29 g/mol
LogP9.33
Rot. Bonds8

About [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride

[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride (PubChem CID 157180615) has the molecular formula C44H49Cl3F2N10O6 and a molecular weight of 958.29 g/mol. Its IUPAC name is [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride.

Molecular Properties

Compound Name[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride
PubChem CID157180615
Molecular FormulaC44H49Cl3F2N10O6
Molecular Weight958.29 g/mol
Exact Mass956.29
IUPAC Name[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride
SMILESC.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)CC1C.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCNCC1C.Cl
InChIInChI=1S/C22H23ClFN5O3.C21H21ClFN5O3.CH4.ClH/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24;1-12-10-24-6-7-28(12)21(29)31-18-8-13-16(9-17(18)30-2)25-11-26-20(13)27-15-5-3-4-14(22)19(15)23;;/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27);3-5,8-9,11-12,24H,6-7,10H2,1-2H3,(H,25,26,27);1H4;1H
InChIKeyNUFKYMBQGSDREF-UHFFFAOYSA-N
XLogP9.33
TPSA168.43 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.29
LogP ≤ 59.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride with MolForge

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Related Compounds

[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate
CID 175803895
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(pyrrolidin-3-ylmethoxy)quinazolin-4-amine
CID 68519315
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide
CID 58294878
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide
CID 59807423
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride
CID 140765458
6-[3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;dihydrochloride
CID 161464071
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]quinazolin-4-amine
CID 70870422
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide
CID 87839175

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride?
The IUPAC name of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride (CID 157180615) is [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride.
What is the SMILES notation for [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride?
The canonical SMILES for [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride is C.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)CC1C.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCNCC1C.Cl.
What is the InChIKey of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride?
The InChIKey is NUFKYMBQGSDREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3.C21H21ClFN5O3.CH4.ClH/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24;1-12-10-24-6-7-28(12)21(29)31-18-8-13-16(9-17(18)30-2)25-11-26-20(13)27-15-5-3-4-14(22)19(15)23;;/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27);3-5,8-9,11-12,24H,6-7,10H2,1-2H3,(H,25,26,27);1H4;1H.
What are the key properties of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride?
[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride has a molecular weight of 958.29 g/mol, XLogP of 9.33, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride is sourced from PubChem (CID 157180615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).