7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile

C27H26Cl2N4OS — CID 10369565

IUPAC7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CNCCC(C)C)cc4)sc23)c(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N4OS/c1-16(2)8-9-31-14-17-4-6-18(7-5-17)25-12-23-27(35-25)26(19(13-30)15-32-23)33-22-11-24(34-3)21(29)10-20(22)28/h4-7,10-12,15-16,31H,8-9,14H2,1-3H3,(H,32,33)
InChIKeyQGUZLYNLOIHARS-UHFFFAOYSA-N
MW525.51 g/mol
LogP8.03
Rot. Bonds9

About 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile

7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 10369565) has the molecular formula C27H26Cl2N4OS and a molecular weight of 525.51 g/mol. Its IUPAC name is 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID10369565
Molecular FormulaC27H26Cl2N4OS
Molecular Weight525.51 g/mol
Exact Mass524.12
IUPAC Name7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CNCCC(C)C)cc4)sc23)c(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N4OS/c1-16(2)8-9-31-14-17-4-6-18(7-5-17)25-12-23-27(35-25)26(19(13-30)15-32-23)33-22-11-24(34-3)21(29)10-20(22)28/h4-7,10-12,15-16,31H,8-9,14H2,1-3H3,(H,32,33)
InChIKeyQGUZLYNLOIHARS-UHFFFAOYSA-N
XLogP8.03
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
CID 69234485
7-(2,4-dichloro-5-methoxyanilino)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
CID 10326667
7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
CID 22256634
7-(2,4-dichloro-5-methoxyanilino)-2-[5-[(dimethylamino)methyl]thiophen-2-yl]thieno[3,2-b]pyridine-6-carbonitrile
CID 22256670
7-(2,4-dichloro-5-methoxyanilino)-2-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-6-carbonitrile
CID 22256640
4-(2,4-dichloro-5-methoxyanilino)-7-phenylquinoline-3-carbonitrile
CID 141040646
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 45486634
4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile
CID 68913966
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23438122
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23437844
4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile
CID 23437849
7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile
CID 23438280

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile (CID 10369565) is 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CNCCC(C)C)cc4)sc23)c(Cl)cc1Cl.
What is the InChIKey of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is QGUZLYNLOIHARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4OS/c1-16(2)8-9-31-14-17-4-6-18(7-5-17)25-12-23-27(35-25)26(19(13-30)15-32-23)33-22-11-24(34-3)21(29)10-20(22)28/h4-7,10-12,15-16,31H,8-9,14H2,1-3H3,(H,32,33).
What are the key properties of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?
7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 525.51 g/mol, XLogP of 8.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(3-methylbutylamino)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 10369565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).