4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile

C30H32ClN5O4 — CID 90907510

IUPAC4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile
SMILESCN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5ccoc45)c(C#N)cnc3c2)CC1
InChIInChI=1S/C30H32ClN5O4/c1-35-7-9-36(10-8-35)11-15-38-23-16-25-27(26(17-23)40-22-5-12-37-13-6-22)28(21(18-32)19-33-25)34-29-24(31)3-2-20-4-14-39-30(20)29/h2-4,14,16-17,19,22H,5-13,15H2,1H3,(H,33,34)
InChIKeyMFSSTRVSSQWWFH-UHFFFAOYSA-N
MW562.07 g/mol
LogP5.43
Rot. Bonds8

About 4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile

4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile (PubChem CID 90907510) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile
PubChem CID90907510
Molecular FormulaC30H32ClN5O4
Molecular Weight562.07 g/mol
Exact Mass561.21
IUPAC Name4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile
SMILESCN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5ccoc45)c(C#N)cnc3c2)CC1
InChIInChI=1S/C30H32ClN5O4/c1-35-7-9-36(10-8-35)11-15-38-23-16-25-27(26(17-23)40-22-5-12-37-13-6-22)28(21(18-32)19-33-25)34-29-24(31)3-2-20-4-14-39-30(20)29/h2-4,14,16-17,19,22H,5-13,15H2,1H3,(H,33,34)
InChIKeyMFSSTRVSSQWWFH-UHFFFAOYSA-N
XLogP5.43
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10144363
N-(5-chloro-2,2-dideuterio-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 138698452
N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 173003015
4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
CID 10174975
4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 10459785
1-[4-[2-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-5-(oxan-4-yloxy)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
CID 42629926
N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
CID 10186116
4-[3-[4-chloro-5-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholine
CID 86601567
4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
CID 22140750
N-[7-(2-morpholin-4-ylethoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]methanimine
CID 144849149
5-(oxan-4-yloxy)-7-(2-piperidin-1-ylethoxy)-3H-quinazolin-4-one
CID 136931829
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide;N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 24849184

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile (CID 90907510) is 4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile is CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5ccoc45)c(C#N)cnc3c2)CC1.
What is the InChIKey of 4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile?
The InChIKey is MFSSTRVSSQWWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c1-35-7-9-36(10-8-35)11-15-38-23-16-25-27(26(17-23)40-22-5-12-37-13-6-22)28(21(18-32)19-33-25)34-29-24(31)3-2-20-4-14-39-30(20)29/h2-4,14,16-17,19,22H,5-13,15H2,1H3,(H,33,34).
What are the key properties of 4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile?
4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile has a molecular weight of 562.07 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile is sourced from PubChem (CID 90907510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).