pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H41N7O3 — CID 171798683

About pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798683) has the molecular formula C27H41N7O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798683
• Molecular Formula: C27H41N7O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.33
• IUPAC Name: pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)c1cnn2c(NCC3CC4CCC(C3)N4C(=O)OC3CCNC3)cc(NC3CCOCC3)nc12
• InChI: InChI=1S/C27H41N7O3/c1-17(2)23-16-30-34-25(13-24(32-26(23)34)31-19-6-9-36-10-7-19)29-14-18-11-20-3-4-21(12-18)33(20)27(35)37-22-5-8-28-15-22/h13,16-22,28-29H,3-12,14-15H2,1-2H3,(H,31,32)
• InChIKey: ZDKOXJNHWBOWLR-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 105.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798683) is pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NCC3CC4CCC(C3)N4C(=O)OC3CCNC3)cc(NC3CCOCC3)nc12.

What is the InChIKey of pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZDKOXJNHWBOWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O3/c1-17(2)23-16-30-34-25(13-24(32-26(23)34)31-19-6-9-36-10-7-19)29-14-18-11-20-3-4-21(12-18)33(20)27(35)37-22-5-8-28-15-22/h13,16-22,28-29H,3-12,14-15H2,1-2H3,(H,31,32).

What are the key properties of pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 511.67 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).