tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C21H31N5O4 — CID 137018263

IUPACtert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(CN4CCOCC4)cnn23)CC1
InChIInChI=1S/C21H31N5O4/c1-21(2,3)30-20(28)25-6-4-15(5-7-25)17-12-18(27)23-19-16(13-22-26(17)19)14-24-8-10-29-11-9-24/h12-13,15H,4-11,14H2,1-3H3,(H,23,27)
InChIKeyZEJMRSOZEMTNMR-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018263) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018263
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Nametert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(CN4CCOCC4)cnn23)CC1
InChIInChI=1S/C21H31N5O4/c1-21(2,3)30-20(28)25-6-4-15(5-7-25)17-12-18(27)23-19-16(13-22-26(17)19)14-24-8-10-29-11-9-24/h12-13,15H,4-11,14H2,1-3H3,(H,23,27)
InChIKeyZEJMRSOZEMTNMR-UHFFFAOYSA-N
XLogP1.97
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

US10118930, Example 82
CID 137018277
US10118930, Example 98
CID 137018284
US10118930, Example 99
CID 137018285
US10118930, Example 92
CID 137018339
US10118930, Example 95
CID 137018340
US10118930, Example 96
CID 137018343
US10118930, Example 348
CID 137018357
US10118930, Example 342
CID 137018378
US10118930, Example 23
CID 137018513
US10118930, Example 104
CID 137018569
US10118930, Example 327
CID 137018657
US10118930, Example 330
CID 137018666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018263) is tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(CN4CCOCC4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is ZEJMRSOZEMTNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-21(2,3)30-20(28)25-6-4-15(5-7-25)17-12-18(27)23-19-16(13-22-26(17)19)14-24-8-10-29-11-9-24/h12-13,15H,4-11,14H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(morpholin-4-ylmethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).