3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

About 3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311086) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name	3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID	153311086
Molecular Formula	C27H36N6OS
Molecular Weight	492.69 g/mol
Exact Mass	492.27
IUPAC Name	3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILES	Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(CCN5CCCC5)CC4)cc3)sc2n1
InChI	InChI=1S/C27H36N6OS/c1-20-4-9-23-24(28)25(35-27(23)30-20)26(34)29-11-10-21-5-7-22(8-6-21)33-18-16-32(17-19-33)15-14-31-12-2-3-13-31/h4-9H,2-3,10-19,28H2,1H3,(H,29,34)
InChIKey	FYYHMJPYBFRVFH-UHFFFAOYSA-N
XLogP	3.38
TPSA	77.73 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 153311086) is 3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(CCN5CCCC5)CC4)cc3)sc2n1.

What is the InChIKey of 3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is FYYHMJPYBFRVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OS/c1-20-4-9-23-24(28)25(35-27(23)30-20)26(34)29-11-10-21-5-7-22(8-6-21)33-18-16-32(17-19-33)15-14-31-12-2-3-13-31/h4-9H,2-3,10-19,28H2,1H3,(H,29,34).

What are the key properties of 3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 492.69 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-methyl-N-[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).