methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

C18H22N6O2 — CID 58173471

IUPACmethyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4ccn(C)c4)c3n2)CN1
InChIInChI=1S/C18H22N6O2/c1-23-6-5-12(10-23)13-9-21-24-16(19)7-15(22-17(13)24)11-3-4-14(20-8-11)18(25)26-2/h5-7,9-11,14,20H,3-4,8,19H2,1-2H3/t11-,14-/m0/s1
InChIKeyKWUOOJFGVUNOFD-FZMZJTMJSA-N
MW354.41 g/mol
LogP1.33
Rot. Bonds3

About methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (PubChem CID 58173471) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
PubChem CID58173471
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Namemethyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4ccn(C)c4)c3n2)CN1
InChIInChI=1S/C18H22N6O2/c1-23-6-5-12(10-23)13-9-21-24-16(19)7-15(22-17(13)24)11-3-4-14(20-8-11)18(25)26-2/h5-7,9-11,14,20H,3-4,8,19H2,1-2H3/t11-,14-/m0/s1
InChIKeyKWUOOJFGVUNOFD-FZMZJTMJSA-N
XLogP1.33
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (CID 58173471) is methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4ccn(C)c4)c3n2)CN1.
What is the InChIKey of methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The InChIKey is KWUOOJFGVUNOFD-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-23-6-5-12(10-23)13-9-21-24-16(19)7-15(22-17(13)24)11-3-4-14(20-8-11)18(25)26-2/h5-7,9-11,14,20H,3-4,8,19H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is sourced from PubChem (CID 58173471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).