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

C26H37N7O5 — CID 89145759

IUPACtert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCN1CC(c2cnn3c(NC(=O)OC(C)(C)C)cc([C@H]4CC[C@@H](C=O)N(C(=O)OC(C)(C)C)C4)nc23)C=N1
InChIInChI=1S/C26H37N7O5/c1-25(2,3)37-23(35)30-21-10-20(29-22-19(12-28-33(21)22)17-11-27-31(7)13-17)16-8-9-18(15-34)32(14-16)24(36)38-26(4,5)6/h10-12,15-18H,8-9,13-14H2,1-7H3,(H,30,35)/t16-,17?,18-/m0/s1
InChIKeyXDXSUBQFJATYCC-RGBJRUIASA-N
MW527.63 g/mol
LogP3.77
Rot. Bonds4

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

tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 89145759) has the molecular formula C26H37N7O5 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID89145759
Molecular FormulaC26H37N7O5
Molecular Weight527.63 g/mol
Exact Mass527.29
IUPAC Nametert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCN1CC(c2cnn3c(NC(=O)OC(C)(C)C)cc([C@H]4CC[C@@H](C=O)N(C(=O)OC(C)(C)C)C4)nc23)C=N1
InChIInChI=1S/C26H37N7O5/c1-25(2,3)37-23(35)30-21-10-20(29-22-19(12-28-33(21)22)17-11-27-31(7)13-17)16-8-9-18(15-34)32(14-16)24(36)38-26(4,5)6/h10-12,15-18H,8-9,13-14H2,1-7H3,(H,30,35)/t16-,17?,18-/m0/s1
InChIKeyXDXSUBQFJATYCC-RGBJRUIASA-N
XLogP3.77
TPSA130.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 89145759) is tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CN1CC(c2cnn3c(NC(=O)OC(C)(C)C)cc([C@H]4CC[C@@H](C=O)N(C(=O)OC(C)(C)C)C4)nc23)C=N1.
What is the InChIKey of tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is XDXSUBQFJATYCC-RGBJRUIASA-N. The full InChI is InChI=1S/C26H37N7O5/c1-25(2,3)37-23(35)30-21-10-20(29-22-19(12-28-33(21)22)17-11-27-31(7)13-17)16-8-9-18(15-34)32(14-16)24(36)38-26(4,5)6/h10-12,15-18H,8-9,13-14H2,1-7H3,(H,30,35)/t16-,17?,18-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-formyl-5-[3-(2-methyl-3,4-dihydropyrazol-4-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89145759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).