(3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide

C29H35ClFN5O3 — CID 59158203

IUPAC(3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(N2CCC[C@H](C(=O)N(C)C)C2)CC1
InChIInChI=1S/C29H35ClFN5O3/c1-35(2)29(37)18-6-5-13-36(16-18)19-9-11-20(12-10-19)39-26-14-21-24(15-25(26)38-3)32-17-33-28(21)34-23-8-4-7-22(30)27(23)31/h4,7-8,14-15,17-20H,5-6,9-13,16H2,1-3H3,(H,32,33,34)/t18-,19?,20?/m0/s1
InChIKeyHINDFVSNLNGHBX-HDYDNRTBSA-N
MW556.08 g/mol
LogP5.66
Rot. Bonds7

About (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide

(3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 59158203) has the molecular formula C29H35ClFN5O3 and a molecular weight of 556.08 g/mol. Its IUPAC name is (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide
PubChem CID59158203
Molecular FormulaC29H35ClFN5O3
Molecular Weight556.08 g/mol
Exact Mass555.24
IUPAC Name(3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(N2CCC[C@H](C(=O)N(C)C)C2)CC1
InChIInChI=1S/C29H35ClFN5O3/c1-35(2)29(37)18-6-5-13-36(16-18)19-9-11-20(12-10-19)39-26-14-21-24(15-25(26)38-3)32-17-33-28(21)34-23-8-4-7-22(30)27(23)31/h4,7-8,14-15,17-20H,5-6,9-13,16H2,1-3H3,(H,32,33,34)/t18-,19?,20?/m0/s1
InChIKeyHINDFVSNLNGHBX-HDYDNRTBSA-N
XLogP5.66
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
(2R)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperidine-2-carboxamide
CID 59158217
4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
CID 24999367
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-pyridin-4-ylmethanone
CID 11386633
(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-cyclohexyl-N,1-dimethylpyrrolidine-2-carboxamide
CID 58815439
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
CID 44814818
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide
CID 58294878
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-methoxyacetamide
CID 25017536
[4-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 68908329

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide (CID 59158203) is (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(N2CCC[C@H](C(=O)N(C)C)C2)CC1.
What is the InChIKey of (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is HINDFVSNLNGHBX-HDYDNRTBSA-N. The full InChI is InChI=1S/C29H35ClFN5O3/c1-35(2)29(37)18-6-5-13-36(16-18)19-9-11-20(12-10-19)39-26-14-21-24(15-25(26)38-3)32-17-33-28(21)34-23-8-4-7-22(30)27(23)31/h4,7-8,14-15,17-20H,5-6,9-13,16H2,1-3H3,(H,32,33,34)/t18-,19?,20?/m0/s1.
What are the key properties of (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide?
(3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 556.08 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 59158203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).