1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine

C29H39N7O2S — CID 69087822

About 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine

1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 69087822) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
• PubChem CID: 69087822
• Molecular Formula: C29H39N7O2S
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.29
• IUPAC Name: 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
• SMILES: CCCCOc1ccc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N(C)C)CC4)cc3n2)n2ccnc12
• InChI: InChI=1S/C29H39N7O2S/c1-4-5-16-38-25-7-6-24(36-13-10-30-28(25)36)27-31-23-19-22(20-34-11-8-21(9-12-34)33(2)3)39-26(23)29(32-27)35-14-17-37-18-15-35/h6-7,10,13,19,21H,4-5,8-9,11-12,14-18,20H2,1-3H3
• InChIKey: VBXKNPSEHISRKY-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 71.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
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 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine?

The IUPAC name of 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine (CID 69087822) is 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine.

What is the SMILES notation for 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine?

The canonical SMILES for 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine is CCCCOc1ccc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N(C)C)CC4)cc3n2)n2ccnc12.

What is the InChIKey of 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine?

The InChIKey is VBXKNPSEHISRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2S/c1-4-5-16-38-25-7-6-24(36-13-10-30-28(25)36)27-31-23-19-22(20-34-11-8-21(9-12-34)33(2)3)39-26(23)29(32-27)35-14-17-37-18-15-35/h6-7,10,13,19,21H,4-5,8-9,11-12,14-18,20H2,1-3H3.

What are the key properties of 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine?

1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 549.75 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(8-butoxyimidazo[1,2-a]pyridin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 69087822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).