4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

C25H29ClN6O3 — CID 10323578

IUPAC4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCOc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)n1
InChIInChI=1S/C25H29ClN6O3/c1-31-8-10-32(11-9-31)7-4-12-35-22-14-20-18(13-21(22)33-2)24(17(15-27)16-28-20)30-25-19(26)5-6-23(29-25)34-3/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,28,29,30)
InChIKeyBSFVXLVHTDWZKC-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.93
Rot. Bonds9

About 4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (PubChem CID 10323578) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
PubChem CID10323578
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCOc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)n1
InChIInChI=1S/C25H29ClN6O3/c1-31-8-10-32(11-9-31)7-4-12-35-22-14-20-18(13-21(22)33-2)24(17(15-27)16-28-20)30-25-19(26)5-6-23(29-25)34-3/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,28,29,30)
InChIKeyBSFVXLVHTDWZKC-UHFFFAOYSA-N
XLogP3.93
TPSA95.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
4-(4-amino-3,5-diiodoanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 72700331
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate
CID 142167880
ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane
CID 144983344
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
4-(2,4-dichloro-5-hydroxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 58741108
6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile
CID 78426101
4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile
CID 44586614
7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 123353832
4-(4-chloro-2-fluoroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 10140112

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (CID 10323578) is 4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)n1.
What is the InChIKey of 4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The InChIKey is BSFVXLVHTDWZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-31-8-10-32(11-9-31)7-4-12-35-22-14-20-18(13-21(22)33-2)24(17(15-27)16-28-20)30-25-19(26)5-6-23(29-25)34-3/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,28,29,30).
What are the key properties of 4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile has a molecular weight of 497.00 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 10323578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).