4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile

C25H26N6S — CID 45487597

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)s2)ccc2[nH]ccc12
InChIInChI=1S/C25H26N6S/c1-17-20-7-8-28-23(20)5-4-22(17)29-25-18(13-26)14-27-15-21(25)24-6-3-19(32-24)16-31-11-9-30(2)10-12-31/h3-8,14-15,28H,9-12,16H2,1-2H3,(H,27,29)
InChIKeyJNXDDALKPXMKQB-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.96
Rot. Bonds5

About 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile (PubChem CID 45487597) has the molecular formula C25H26N6S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile
PubChem CID45487597
Molecular FormulaC25H26N6S
Molecular Weight442.59 g/mol
Exact Mass442.19
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)s2)ccc2[nH]ccc12
InChIInChI=1S/C25H26N6S/c1-17-20-7-8-28-23(20)5-4-22(17)29-25-18(13-26)14-27-15-21(25)24-6-3-19(32-24)16-31-11-9-30(2)10-12-31/h3-8,14-15,28H,9-12,16H2,1-2H3,(H,27,29)
InChIKeyJNXDDALKPXMKQB-UHFFFAOYSA-N
XLogP4.96
TPSA70.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Vinyl-3-pyridinecarbonitrile, 14b
CID 44473011
3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329361
1-[2-(piperidin-1-yl)ethyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329363
1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329366
5-Vinyl-3-pyridinecarbonitrile, 19
CID 44160269
5-Vinyl-3-pyridinecarbonitrile, 13a
CID 44251637
5-Vinyl-3-pyridinecarbonitrile, 42
CID 44251773
5-Vinyl-3-pyridinecarbonitrile, 38
CID 44251775
5-Vinyl-3-pyridinecarbonitrile, 40
CID 44251776
5-Vinyl-3-pyridinecarbonitrile, 12c
CID 44251778
5-Vinyl-3-pyridinecarbonitrile, 27
CID 44251904
5-Vinyl-3-pyridinecarbonitrile, 22
CID 44251905

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile (CID 45487597) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)s2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile?
The InChIKey is JNXDDALKPXMKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6S/c1-17-20-7-8-28-23(20)5-4-22(17)29-25-18(13-26)14-27-15-21(25)24-6-3-19(32-24)16-31-11-9-30(2)10-12-31/h3-8,14-15,28H,9-12,16H2,1-2H3,(H,27,29).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile has a molecular weight of 442.59 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 45487597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).