2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide

C30H30N8O2S — CID 50923449

IUPAC2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)Nc3cccc(CNC(=O)c4sccc4Nc4ccnc5[nH]ccc45)c3)ccn2)CC1
InChIInChI=1S/C30H30N8O2S/c1-37-12-14-38(15-13-37)26-18-21(5-9-31-26)29(39)35-22-4-2-3-20(17-22)19-34-30(40)27-25(8-16-41-27)36-24-7-11-33-28-23(24)6-10-32-28/h2-11,16-18H,12-15,19H2,1H3,(H,34,40)(H,35,39)(H2,32,33,36)
InChIKeyKDKZUBLYEJXAHP-UHFFFAOYSA-N
MW566.69 g/mol
LogP4.70
Rot. Bonds8

About 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide

2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide (PubChem CID 50923449) has the molecular formula C30H30N8O2S and a molecular weight of 566.69 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide
PubChem CID50923449
Molecular FormulaC30H30N8O2S
Molecular Weight566.69 g/mol
Exact Mass566.22
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)Nc3cccc(CNC(=O)c4sccc4Nc4ccnc5[nH]ccc45)c3)ccn2)CC1
InChIInChI=1S/C30H30N8O2S/c1-37-12-14-38(15-13-37)26-18-21(5-9-31-26)29(39)35-22-4-2-3-20(17-22)19-34-30(40)27-25(8-16-41-27)36-24-7-11-33-28-23(24)6-10-32-28/h2-11,16-18H,12-15,19H2,1H3,(H,34,40)(H,35,39)(H2,32,33,36)
InChIKeyKDKZUBLYEJXAHP-UHFFFAOYSA-N
XLogP4.70
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide (CID 50923449) is 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide is CN1CCN(c2cc(C(=O)Nc3cccc(CNC(=O)c4sccc4Nc4ccnc5[nH]ccc45)c3)ccn2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide?
The InChIKey is KDKZUBLYEJXAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2S/c1-37-12-14-38(15-13-37)26-18-21(5-9-31-26)29(39)35-22-4-2-3-20(17-22)19-34-30(40)27-25(8-16-41-27)36-24-7-11-33-28-23(24)6-10-32-28/h2-11,16-18H,12-15,19H2,1H3,(H,34,40)(H,35,39)(H2,32,33,36).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide?
2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide has a molecular weight of 566.69 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[3-[[[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 50923449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).