4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

C31H29N5OS — CID 23438398

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCN1CCN(Cc2cc(-c3ccc4c(Nc5ccc(Cc6ccoc6)cc5)c(C#N)cnc4c3)cs2)CC1
InChIInChI=1S/C31H29N5OS/c1-35-9-11-36(12-10-35)19-28-15-25(21-38-28)24-4-7-29-30(16-24)33-18-26(17-32)31(29)34-27-5-2-22(3-6-27)14-23-8-13-37-20-23/h2-8,13,15-16,18,20-21H,9-12,14,19H2,1H3,(H,33,34)
InChIKeyPGUSESWZDWRPLD-UHFFFAOYSA-N
MW519.67 g/mol
LogP6.51
Rot. Bonds7

About 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 23438398) has the molecular formula C31H29N5OS and a molecular weight of 519.67 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID23438398
Molecular FormulaC31H29N5OS
Molecular Weight519.67 g/mol
Exact Mass519.21
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCN1CCN(Cc2cc(-c3ccc4c(Nc5ccc(Cc6ccoc6)cc5)c(C#N)cnc4c3)cs2)CC1
InChIInChI=1S/C31H29N5OS/c1-35-9-11-36(12-10-35)19-28-15-25(21-38-28)24-4-7-29-30(16-24)33-18-26(17-32)31(29)34-27-5-2-22(3-6-27)14-23-8-13-37-20-23/h2-8,13,15-16,18,20-21H,9-12,14,19H2,1H3,(H,33,34)
InChIKeyPGUSESWZDWRPLD-UHFFFAOYSA-N
XLogP6.51
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 23438398) is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is CN1CCN(Cc2cc(-c3ccc4c(Nc5ccc(Cc6ccoc6)cc5)c(C#N)cnc4c3)cs2)CC1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is PGUSESWZDWRPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5OS/c1-35-9-11-36(12-10-35)19-28-15-25(21-38-28)24-4-7-29-30(16-24)33-18-26(17-32)31(29)34-27-5-2-22(3-6-27)14-23-8-13-37-20-23/h2-8,13,15-16,18,20-21H,9-12,14,19H2,1H3,(H,33,34).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 519.67 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).