benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C28H28N6O3 — CID 23539627

IUPACbenzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESO=C(Nc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(C3CC3)cnn12)c1cccnc1
InChIInChI=1S/C28H28N6O3/c35-27(21-8-4-12-29-15-21)32-25-14-24(31-26-23(20-10-11-20)16-30-34(25)26)22-9-5-13-33(17-22)28(36)37-18-19-6-2-1-3-7-19/h1-4,6-8,12,14-16,20,22H,5,9-11,13,17-18H2,(H,32,35)
InChIKeyLEAYIAREMMPXCB-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.77
Rot. Bonds6

About benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 23539627) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID23539627
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Namebenzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESO=C(Nc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(C3CC3)cnn12)c1cccnc1
InChIInChI=1S/C28H28N6O3/c35-27(21-8-4-12-29-15-21)32-25-14-24(31-26-23(20-10-11-20)16-30-34(25)26)22-9-5-13-33(17-22)28(36)37-18-19-6-2-1-3-7-19/h1-4,6-8,12,14-16,20,22H,5,9-11,13,17-18H2,(H,32,35)
InChIKeyLEAYIAREMMPXCB-UHFFFAOYSA-N
XLogP4.77
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 23539627) is benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is O=C(Nc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(C3CC3)cnn12)c1cccnc1.
What is the InChIKey of benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is LEAYIAREMMPXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c35-27(21-8-4-12-29-15-21)32-25-14-24(31-26-23(20-10-11-20)16-30-34(25)26)22-9-5-13-33(17-22)28(36)37-18-19-6-2-1-3-7-19/h1-4,6-8,12,14-16,20,22H,5,9-11,13,17-18H2,(H,32,35).
What are the key properties of benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 23539627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).