tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate

C30H46N8O5 — CID 172801824

About tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 172801824) has the molecular formula C30H46N8O5 and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 172801824
• Molecular Formula: C30H46N8O5
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.36
• IUPAC Name: tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(N(Cc3ccnn3C)C(=O)OC(C)(C)C)cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc12
• InChI: InChI=1S/C30H46N8O5/c1-19(2)22-16-33-38-25(37(28(41)43-30(6,7)8)17-21-10-12-32-35(21)9)14-24(34-26(22)38)31-15-20-11-13-36(18-23(20)39)27(40)42-29(3,4)5/h10,12,14,16,19-20,23,39H,11,13,15,17-18H2,1-9H3,(H,31,34)/t20-,23+/m1/s1
• InChIKey: QYWFQUSQVFUUIL-OFNKIYASSA-N
• XLogP: 4.56
• TPSA: 139.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate (CID 172801824) is tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate is CC(C)c1cnn2c(N(Cc3ccnn3C)C(=O)OC(C)(C)C)cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc12.

What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is QYWFQUSQVFUUIL-OFNKIYASSA-N. The full InChI is InChI=1S/C30H46N8O5/c1-19(2)22-16-33-38-25(37(28(41)43-30(6,7)8)17-21-10-12-32-35(21)9)14-24(34-26(22)38)31-15-20-11-13-36(18-23(20)39)27(40)42-29(3,4)5/h10,12,14,16,19-20,23,39H,11,13,15,17-18H2,1-9H3,(H,31,34)/t20-,23+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 598.75 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpyrazol-3-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 172801824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).