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

C22H22N6O2 — CID 70216326

IUPACmethyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnc5ccccc5c4)c3n2)CN1
InChIInChI=1S/C22H22N6O2/c1-30-22(29)18-7-6-14(10-25-18)19-9-20(23)28-21(27-19)16(12-26-28)15-8-13-4-2-3-5-17(13)24-11-15/h2-5,8-9,11-12,14,18,25H,6-7,10,23H2,1H3/t14-,18-/m0/s1
InChIKeyZUEIXGSPZRKBOE-KSSFIOAISA-N
MW402.46 g/mol
LogP2.54
Rot. Bonds3

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

methyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate (PubChem CID 70216326) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is methyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
PubChem CID70216326
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Namemethyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnc5ccccc5c4)c3n2)CN1
InChIInChI=1S/C22H22N6O2/c1-30-22(29)18-7-6-14(10-25-18)19-9-20(23)28-21(27-19)16(12-26-28)15-8-13-4-2-3-5-17(13)24-11-15/h2-5,8-9,11-12,14,18,25H,6-7,10,23H2,1H3/t14-,18-/m0/s1
InChIKeyZUEIXGSPZRKBOE-KSSFIOAISA-N
XLogP2.54
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.54
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-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate (CID 70216326) is methyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnc5ccccc5c4)c3n2)CN1.
What is the InChIKey of methyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate?
The InChIKey is ZUEIXGSPZRKBOE-KSSFIOAISA-N. The full InChI is InChI=1S/C22H22N6O2/c1-30-22(29)18-7-6-14(10-25-18)19-9-20(23)28-21(27-19)16(12-26-28)15-8-13-4-2-3-5-17(13)24-11-15/h2-5,8-9,11-12,14,18,25H,6-7,10,23H2,1H3/t14-,18-/m0/s1.
What are the key properties of methyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate?
methyl (2S,5S)-5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate has a molecular weight of 402.46 g/mol, XLogP of 2.54, 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-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate is sourced from PubChem (CID 70216326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).