tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate

C30H35N7O4 — CID 161129005

About tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 161129005) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate
• PubChem CID: 161129005
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate
• SMILES: COc1cc(Nc2nc(-c3cnc4c(c3)CCCO4)cn3ccnc23)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H35N7O4/c1-30(2,3)41-29(38)36-13-11-35(12-14-36)24-8-7-22(17-25(24)39-4)33-26-27-31-9-10-37(27)19-23(34-26)21-16-20-6-5-15-40-28(20)32-18-21/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,33,34)
• InChIKey: ULXYTNQLYCKSHY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 106.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate (CID 161129005) is tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate is COc1cc(Nc2nc(-c3cnc4c(c3)CCCO4)cn3ccnc23)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate?

The InChIKey is ULXYTNQLYCKSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-30(2,3)41-29(38)36-13-11-35(12-14-36)24-8-7-22(17-25(24)39-4)33-26-27-31-9-10-37(27)19-23(34-26)21-16-20-6-5-15-40-28(20)32-18-21/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,33,34).

What are the key properties of tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 557.66 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 161129005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).