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

C37H47N7O5 — CID 166529575

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

tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 166529575) has the molecular formula C37H47N7O5 and a molecular weight of 669.83 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 166529575
• Molecular Formula: C37H47N7O5
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.36
• IUPAC Name: tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](CNc2cc(N(Cc3ccc(-c4ccccc4)cn3)C(=O)OC(C)(C)C)n3ncc(C4CC4)c3n2)[C@@H](O)C1
• InChI: InChI=1S/C37H47N7O5/c1-36(2,3)48-34(46)42-17-16-27(30(45)23-42)20-39-31-18-32(44-33(41-31)29(21-40-44)25-12-13-25)43(35(47)49-37(4,5)6)22-28-15-14-26(19-38-28)24-10-8-7-9-11-24/h7-11,14-15,18-19,21,25,27,30,45H,12-13,16-17,20,22-23H2,1-6H3,(H,39,41)/t27-,30+/m1/s1
• InChIKey: OYGBULHGUJSHTO-OFSOJUDTSA-N
• XLogP: 6.64
• TPSA: 134.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (CID 166529575) is tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CNc2cc(N(Cc3ccc(-c4ccccc4)cn3)C(=O)OC(C)(C)C)n3ncc(C4CC4)c3n2)[C@@H](O)C1.

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

The InChIKey is OYGBULHGUJSHTO-OFSOJUDTSA-N. The full InChI is InChI=1S/C37H47N7O5/c1-36(2,3)48-34(46)42-17-16-27(30(45)23-42)20-39-31-18-32(44-33(41-31)29(21-40-44)25-12-13-25)43(35(47)49-37(4,5)6)22-28-15-14-26(19-38-28)24-10-8-7-9-11-24/h7-11,14-15,18-19,21,25,27,30,45H,12-13,16-17,20,22-23H2,1-6H3,(H,39,41)/t27-,30+/m1/s1.

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

tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 669.83 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 166529575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).