tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C35H48N8O5 — CID 59327332

IUPACtert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1CNC[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H48N8O5/c1-22-10-11-23(29(14-22)46-9)16-36-18-26-13-12-24(21-42(26)33(45)48-35(5,6)7)28-15-30(40-32(44)47-34(2,3)4)43-31(39-28)27(19-38-43)25-17-37-41(8)20-25/h10-11,14-15,17,19-20,24,26,36H,12-13,16,18,21H2,1-9H3,(H,40,44)/t24-,26-/m0/s1
InChIKeyPYMIIRYDXGDRJC-AHWVRZQESA-N
MW660.82 g/mol
LogP6.07
Rot. Bonds8

About tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 59327332) has the molecular formula C35H48N8O5 and a molecular weight of 660.82 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID59327332
Molecular FormulaC35H48N8O5
Molecular Weight660.82 g/mol
Exact Mass660.37
IUPAC Nametert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1CNC[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H48N8O5/c1-22-10-11-23(29(14-22)46-9)16-36-18-26-13-12-24(21-42(26)33(45)48-35(5,6)7)28-15-30(40-32(44)47-34(2,3)4)43-31(39-28)27(19-38-43)25-17-37-41(8)20-25/h10-11,14-15,17,19-20,24,26,36H,12-13,16,18,21H2,1-9H3,(H,40,44)/t24-,26-/m0/s1
InChIKeyPYMIIRYDXGDRJC-AHWVRZQESA-N
XLogP6.07
TPSA137.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 59327332) is tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is COc1cc(C)ccc1CNC[C@@H]1CC[C@H](c2cc(NC(=O)OC(C)(C)C)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is PYMIIRYDXGDRJC-AHWVRZQESA-N. The full InChI is InChI=1S/C35H48N8O5/c1-22-10-11-23(29(14-22)46-9)16-36-18-26-13-12-24(21-42(26)33(45)48-35(5,6)7)28-15-30(40-32(44)47-34(2,3)4)43-31(39-28)27(19-38-43)25-17-37-41(8)20-25/h10-11,14-15,17,19-20,24,26,36H,12-13,16,18,21H2,1-9H3,(H,40,44)/t24-,26-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 660.82 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[[(2-methoxy-4-methylphenyl)methylamino]methyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59327332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).