3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile

C26H23FN6OS — CID 23802457

IUPAC3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c(N)c23)cc1
InChIInChI=1S/C26H23FN6OS/c1-15-2-4-16(5-3-15)20-19(14-28)24(30)31-25-21(20)22(29)23(35-25)26(34)33-12-10-32(11-13-33)18-8-6-17(27)7-9-18/h2-9H,10-13,29H2,1H3,(H2,30,31)
InChIKeyQCMTZRDIQVKBAG-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.41
Rot. Bonds3

About 3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 23802457) has the molecular formula C26H23FN6OS and a molecular weight of 486.58 g/mol. Its IUPAC name is 3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID23802457
Molecular FormulaC26H23FN6OS
Molecular Weight486.58 g/mol
Exact Mass486.16
IUPAC Name3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c(N)c23)cc1
InChIInChI=1S/C26H23FN6OS/c1-15-2-4-16(5-3-15)20-19(14-28)24(30)31-25-21(20)22(29)23(35-25)26(34)33-12-10-32(11-13-33)18-8-6-17(27)7-9-18/h2-9H,10-13,29H2,1H3,(H2,30,31)
InChIKeyQCMTZRDIQVKBAG-UHFFFAOYSA-N
XLogP4.41
TPSA112.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 23744146
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 26721215
3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016
3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 23887480
1-[4-[4-(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 87048490
3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 135393895
3,6-diamino-2-(4-ethylpiperazine-1-carbonyl)-4-propan-2-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 21232655
2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 19057980
3,6-diamino-5-cyano-4-(furan-3-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 11220276
3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23830110
[4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 4643423
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23970218

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 23802457) is 3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile is Cc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c(N)c23)cc1.
What is the InChIKey of 3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is QCMTZRDIQVKBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6OS/c1-15-2-4-16(5-3-15)20-19(14-28)24(30)31-25-21(20)22(29)23(35-25)26(34)33-12-10-32(11-13-33)18-8-6-17(27)7-9-18/h2-9H,10-13,29H2,1H3,(H2,30,31).
What are the key properties of 3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 486.58 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 23802457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).