4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide

C27H33ClFN5O3 — CID 143731447

IUPAC4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O.NC(=O)[C@@H]1CCCCN1C1CCCCC1
InChIInChI=1S/C15H11ClFN3O2.C12H22N2O/c1-22-13-6-11-8(5-12(13)21)15(19-7-18-11)20-10-4-2-3-9(16)14(10)17;13-12(15)11-8-4-5-9-14(11)10-6-2-1-3-7-10/h2-7,21H,1H3,(H,18,19,20);10-11H,1-9H2,(H2,13,15)/t;11-/m.0/s1
InChIKeyXDDHBHIYQLYDMN-WUSPCOQVSA-N
MW530.04 g/mol
LogP5.54
Rot. Bonds5

About 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide

4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide (PubChem CID 143731447) has the molecular formula C27H33ClFN5O3 and a molecular weight of 530.04 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide
PubChem CID143731447
Molecular FormulaC27H33ClFN5O3
Molecular Weight530.04 g/mol
Exact Mass529.23
IUPAC Name4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O.NC(=O)[C@@H]1CCCCN1C1CCCCC1
InChIInChI=1S/C15H11ClFN3O2.C12H22N2O/c1-22-13-6-11-8(5-12(13)21)15(19-7-18-11)20-10-4-2-3-9(16)14(10)17;13-12(15)11-8-4-5-9-14(11)10-6-2-1-3-7-10/h2-7,21H,1H3,(H,18,19,20);10-11H,1-9H2,(H2,13,15)/t;11-/m.0/s1
InChIKeyXDDHBHIYQLYDMN-WUSPCOQVSA-N
XLogP5.54
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.04
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperidine-2-carboxamide
CID 59158217
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;1-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 143731452
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane
CID 143731396
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexan-3-ol;methylcyclohexane
CID 143731387
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;N,N-dimethylacetamide;(3S)-hexan-3-ol;methylcyclohexane
CID 143731360
(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide
CID 87839175
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane
CID 143731431
(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide
CID 87879047
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide
CID 59807423
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide (CID 143731447) is 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O.NC(=O)[C@@H]1CCCCN1C1CCCCC1.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide?
The InChIKey is XDDHBHIYQLYDMN-WUSPCOQVSA-N. The full InChI is InChI=1S/C15H11ClFN3O2.C12H22N2O/c1-22-13-6-11-8(5-12(13)21)15(19-7-18-11)20-10-4-2-3-9(16)14(10)17;13-12(15)11-8-4-5-9-14(11)10-6-2-1-3-7-10/h2-7,21H,1H3,(H,18,19,20);10-11H,1-9H2,(H2,13,15)/t;11-/m.0/s1.
What are the key properties of 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide?
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide has a molecular weight of 530.04 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide is sourced from PubChem (CID 143731447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).