tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C29H41N7O2 — CID 144980091

About tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 144980091) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 144980091
• Molecular Formula: C29H41N7O2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.33
• IUPAC Name: tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC.CC(C)(C)OC=O.Cc1nn(C(C)c2cc3ccccn3c2C2=CCN(C)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C22H25N7.C5H10O2.C2H6/c1-14-19-21(23)24-13-25-22(19)29(26-14)15(2)18-12-17-6-4-5-9-28(17)20(18)16-7-10-27(3)11-8-16;1-5(2,3)7-4-6;1-2/h4-7,9,12-13,15H,8,10-11H2,1-3H3,(H2,23,24,25);4H,1-3H3;1-2H3
• InChIKey: ZVGVQOSDNXREFL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 103.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 144980091) is tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC.CC(C)(C)OC=O.Cc1nn(C(C)c2cc3ccccn3c2C2=CCN(C)CC2)c2ncnc(N)c12.

What is the InChIKey of tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ZVGVQOSDNXREFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7.C5H10O2.C2H6/c1-14-19-21(23)24-13-25-22(19)29(26-14)15(2)18-12-17-6-4-5-9-28(17)20(18)16-7-10-27(3)11-8-16;1-5(2,3)7-4-6;1-2/h4-7,9,12-13,15H,8,10-11H2,1-3H3,(H2,23,24,25);4H,1-3H3;1-2H3.

What are the key properties of tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?

tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 519.69 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;ethane;3-methyl-1-[1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 144980091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).