N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide

C31H44ClFN4O4 — CID 143731370

IUPACN-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide
SMILESCCC[C@@H](O)CC.CNC(C)=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(C)CC1
InChIInChI=1S/C22H23ClFN3O2.C6H14O.C3H7NO/c1-13-6-8-14(9-7-13)29-20-10-15-18(11-19(20)28-2)25-12-26-22(15)27-17-5-3-4-16(23)21(17)24;1-3-5-6(7)4-2;1-3(5)4-2/h3-5,10-14H,6-9H2,1-2H3,(H,25,26,27);6-7H,3-5H2,1-2H3;1-2H3,(H,4,5)/t;6-;/m.0./s1
InChIKeyDKNXRFDPFKNCCT-MPDITTGVSA-N
MW591.17 g/mol
LogP7.44
Rot. Bonds8

About N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide

N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide (PubChem CID 143731370) has the molecular formula C31H44ClFN4O4 and a molecular weight of 591.17 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide
PubChem CID143731370
Molecular FormulaC31H44ClFN4O4
Molecular Weight591.17 g/mol
Exact Mass590.30
IUPAC NameN-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide
SMILESCCC[C@@H](O)CC.CNC(C)=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(C)CC1
InChIInChI=1S/C22H23ClFN3O2.C6H14O.C3H7NO/c1-13-6-8-14(9-7-13)29-20-10-15-18(11-19(20)28-2)25-12-26-22(15)27-17-5-3-4-16(23)21(17)24;1-3-5-6(7)4-2;1-3(5)4-2/h3-5,10-14H,6-9H2,1-2H3,(H,25,26,27);6-7H,3-5H2,1-2H3;1-2H3,(H,4,5)/t;6-;/m.0./s1
InChIKeyDKNXRFDPFKNCCT-MPDITTGVSA-N
XLogP7.44
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.17
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;N,N-dimethylacetamide;(3S)-hexan-3-ol;methylcyclohexane
CID 143731360
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexan-3-ol;methylcyclohexane
CID 143731387
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-methoxyacetamide
CID 25017536
(2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid
CID 123547271
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid
CID 68626185
(2R)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperidine-2-carboxamide
CID 59158217
(3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide
CID 59158203
[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate
CID 67370843

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide (CID 143731370) is N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide is CCC[C@@H](O)CC.CNC(C)=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(C)CC1.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide?
The InChIKey is DKNXRFDPFKNCCT-MPDITTGVSA-N. The full InChI is InChI=1S/C22H23ClFN3O2.C6H14O.C3H7NO/c1-13-6-8-14(9-7-13)29-20-10-15-18(11-19(20)28-2)25-12-26-22(15)27-17-5-3-4-16(23)21(17)24;1-3-5-6(7)4-2;1-3(5)4-2/h3-5,10-14H,6-9H2,1-2H3,(H,25,26,27);6-7H,3-5H2,1-2H3;1-2H3,(H,4,5)/t;6-;/m.0./s1.
What are the key properties of N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide?
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide has a molecular weight of 591.17 g/mol, XLogP of 7.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide is sourced from PubChem (CID 143731370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).