2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide

C30H38N8O2S — CID 67450655

About 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide

2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide (PubChem CID 67450655) has the molecular formula C30H38N8O2S and a molecular weight of 574.76 g/mol. Its IUPAC name is 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 67450655
• Molecular Formula: C30H38N8O2S
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.28
• IUPAC Name: 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide
• SMILES: CCCCc1nc(NCCNC)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1
• InChI: InChI=1S/C30H38N8O2S/c1-3-4-9-26-35-24(17-27(38-26)33-15-14-31-2)28(39)36-23-8-6-5-7-22(23)29-37-25-16-20(18-34-30(25)41-29)19-40-21-10-12-32-13-11-21/h5-8,16-18,21,31-32H,3-4,9-15,19H2,1-2H3,(H,36,39)(H,33,35,38)
• InChIKey: NZYVHLIKSGFUOR-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 125.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide (CID 67450655) is 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide is CCCCc1nc(NCCNC)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1.

What is the InChIKey of 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide?

The InChIKey is NZYVHLIKSGFUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2S/c1-3-4-9-26-35-24(17-27(38-26)33-15-14-31-2)28(39)36-23-8-6-5-7-22(23)29-37-25-16-20(18-34-30(25)41-29)19-40-21-10-12-32-13-11-21/h5-8,16-18,21,31-32H,3-4,9-15,19H2,1-2H3,(H,36,39)(H,33,35,38).

What are the key properties of 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide?

2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 574.76 g/mol, XLogP of 4.64, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-[2-(methylamino)ethylamino]-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 67450655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).