tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C39H61IN6O5Si2 — CID 67294759

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294759) has the molecular formula C39H61IN6O5Si2 and a molecular weight of 877.03 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 67294759
• Molecular Formula: C39H61IN6O5Si2
• Molecular Weight: 877.03 g/mol
• Exact Mass: 876.33
• IUPAC Name: tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(OCC5CC5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1I)C2
• InChI: InChI=1S/C39H61IN6O5Si2/c1-39(2,3)51-38(47)45-30-13-14-31(45)21-29(20-30)35-34(40)37(44(25-48-16-18-52(4,5)6)26-49-17-19-53(7,8)9)46-36(43-35)32(23-42-46)28-12-15-33(41-22-28)50-24-27-10-11-27/h12,15,22-23,27,29-31H,10-11,13-14,16-21,24-26H2,1-9H3
• InChIKey: XMJHBAUNTHDNGH-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 103.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.03
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294759) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(OCC5CC5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1I)C2.

What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XMJHBAUNTHDNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61IN6O5Si2/c1-39(2,3)51-38(47)45-30-13-14-31(45)21-29(20-30)35-34(40)37(44(25-48-16-18-52(4,5)6)26-49-17-19-53(7,8)9)46-36(43-35)32(23-42-46)28-12-15-33(41-22-28)50-24-27-10-11-27/h12,15,22-23,27,29-31H,10-11,13-14,16-21,24-26H2,1-9H3.

What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 877.03 g/mol, XLogP of 9.26, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-iodopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).