[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C31H47N7O5 — CID 171798280

About [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 171798280) has the molecular formula C31H47N7O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• PubChem CID: 171798280
• Molecular Formula: C31H47N7O5
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.36
• IUPAC Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• SMILES: CC(C)c1cnn2c(NC3CC4CN(C(=O)OC5CCN(C(=O)OC(C)(C)C)C5)CC4C3)cc(NC3CCOCC3)nc12
• InChI: InChI=1S/C31H47N7O5/c1-19(2)25-15-32-38-27(14-26(35-28(25)38)33-22-7-10-41-11-8-22)34-23-12-20-16-37(17-21(20)13-23)29(39)42-24-6-9-36(18-24)30(40)43-31(3,4)5/h14-15,19-24,34H,6-13,16-18H2,1-5H3,(H,33,35)
• InChIKey: AYKKODKRKGIGJY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 171798280) is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)c1cnn2c(NC3CC4CN(C(=O)OC5CCN(C(=O)OC(C)(C)C)C5)CC4C3)cc(NC3CCOCC3)nc12.

What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The InChIKey is AYKKODKRKGIGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7O5/c1-19(2)25-15-32-38-27(14-26(35-28(25)38)33-22-7-10-41-11-8-22)34-23-12-20-16-37(17-21(20)13-23)29(39)42-24-6-9-36(18-24)30(40)43-31(3,4)5/h14-15,19-24,34H,6-13,16-18H2,1-5H3,(H,33,35).

What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 597.76 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 171798280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).