3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

C22H28N6OS — CID 153311103

IUPAC3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C)CC4)cc3)sc2n1
InChIInChI=1S/C22H28N6OS/c1-24-18-8-7-17-19(23)20(30-22(17)26-18)21(29)25-10-9-15-3-5-16(6-4-15)28-13-11-27(2)12-14-28/h3-8H,9-14,23H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyGKRFDYFVDMFALN-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.64
Rot. Bonds6

About 3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311103) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311103
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C)CC4)cc3)sc2n1
InChIInChI=1S/C22H28N6OS/c1-24-18-8-7-17-19(23)20(30-22(17)26-18)21(29)25-10-9-15-3-5-16(6-4-15)28-13-11-27(2)12-14-28/h3-8H,9-14,23H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyGKRFDYFVDMFALN-UHFFFAOYSA-N
XLogP2.64
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 153311103) is 3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide is CNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C)CC4)cc3)sc2n1.
What is the InChIKey of 3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is GKRFDYFVDMFALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-24-18-8-7-17-19(23)20(30-22(17)26-18)21(29)25-10-9-15-3-5-16(6-4-15)28-13-11-27(2)12-14-28/h3-8H,9-14,23H2,1-2H3,(H,24,26)(H,25,29).
What are the key properties of 3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(methylamino)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).