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

C26H30ClFN6O3 — CID 58294878

IUPACN-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(NC(=O)N2CCNCC2)CC1
InChIInChI=1S/C26H30ClFN6O3/c1-36-22-14-21-18(25(31-15-30-21)33-20-4-2-3-19(27)24(20)28)13-23(22)37-17-7-5-16(6-8-17)32-26(35)34-11-9-29-10-12-34/h2-4,13-17,29H,5-12H2,1H3,(H,32,35)(H,30,31,33)
InChIKeyUZPQAKFNKMOEDA-UHFFFAOYSA-N
MW529.02 g/mol
LogP4.48
Rot. Bonds6

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

N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide (PubChem CID 58294878) has the molecular formula C26H30ClFN6O3 and a molecular weight of 529.02 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide
PubChem CID58294878
Molecular FormulaC26H30ClFN6O3
Molecular Weight529.02 g/mol
Exact Mass528.21
IUPAC NameN-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(NC(=O)N2CCNCC2)CC1
InChIInChI=1S/C26H30ClFN6O3/c1-36-22-14-21-18(25(31-15-30-21)33-20-4-2-3-19(27)24(20)28)13-23(22)37-17-7-5-16(6-8-17)32-26(35)34-11-9-29-10-12-34/h2-4,13-17,29H,5-12H2,1H3,(H,32,35)(H,30,31,33)
InChIKeyUZPQAKFNKMOEDA-UHFFFAOYSA-N
XLogP4.48
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
CID 58294896
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
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
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-methoxyacetamide
CID 25017536
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
[4-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 68908329
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
CID 24999367
(2R)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperidine-2-carboxamide
CID 59158217
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide
CID 71029076

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide (CID 58294878) is N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(NC(=O)N2CCNCC2)CC1.
What is the InChIKey of N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide?
The InChIKey is UZPQAKFNKMOEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O3/c1-36-22-14-21-18(25(31-15-30-21)33-20-4-2-3-19(27)24(20)28)13-23(22)37-17-7-5-16(6-8-17)32-26(35)34-11-9-29-10-12-34/h2-4,13-17,29H,5-12H2,1H3,(H,32,35)(H,30,31,33).
What are the key properties of N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide?
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide has a molecular weight of 529.02 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide is sourced from PubChem (CID 58294878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).