tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate

C36H44N6O5 — CID 166529572

About tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate

tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 166529572) has the molecular formula C36H44N6O5 and a molecular weight of 640.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
• PubChem CID: 166529572
• Molecular Formula: C36H44N6O5
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.34
• IUPAC Name: tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Oc2cc(N(Cc3ccc(-c4ccccn4)cc3)C(=O)OC(C)(C)C)n3ncc(C4CC4)c3n2)C1
• InChI: InChI=1S/C36H44N6O5/c1-35(2,3)46-33(43)40-19-9-10-27(23-40)45-30-20-31(42-32(39-30)28(21-38-42)25-16-17-25)41(34(44)47-36(4,5)6)22-24-12-14-26(15-13-24)29-11-7-8-18-37-29/h7-8,11-15,18,20-21,25,27H,9-10,16-17,19,22-23H2,1-6H3/t27-/m1/s1
• InChIKey: OGQDDCMSKDNMDH-HHHXNRCGSA-N
• XLogP: 7.39
• TPSA: 111.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate (CID 166529572) is tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Oc2cc(N(Cc3ccc(-c4ccccn4)cc3)C(=O)OC(C)(C)C)n3ncc(C4CC4)c3n2)C1.

What is the InChIKey of tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

The InChIKey is OGQDDCMSKDNMDH-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H44N6O5/c1-35(2,3)46-33(43)40-19-9-10-27(23-40)45-30-20-31(42-32(39-30)28(21-38-42)25-16-17-25)41(34(44)47-36(4,5)6)22-24-12-14-26(15-13-24)29-11-7-8-18-37-29/h7-8,11-15,18,20-21,25,27H,9-10,16-17,19,22-23H2,1-6H3/t27-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 640.79 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 166529572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).