[(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

C29H33N5O2 — CID 125156488

IUPAC[(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
SMILESCN(CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)cc1
InChIInChI=1S/C29H33N5O2/c1-32(18-14-23-7-3-2-4-8-23)20-24-10-12-26(13-11-24)36-22-25-9-5-16-33(21-25)29(35)27-19-28-30-15-6-17-34(28)31-27/h2-4,6-8,10-13,15,17,19,25H,5,9,14,16,18,20-22H2,1H3/t25-/m0/s1
InChIKeyCWEQLQARZRBCCW-VWLOTQADSA-N
MW483.62 g/mol
LogP4.34
Rot. Bonds9

About [(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

[(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (PubChem CID 125156488) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is [(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
PubChem CID125156488
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name[(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
SMILESCN(CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)cc1
InChIInChI=1S/C29H33N5O2/c1-32(18-14-23-7-3-2-4-8-23)20-24-10-12-26(13-11-24)36-22-25-9-5-16-33(21-25)29(35)27-19-28-30-15-6-17-34(28)31-27/h2-4,6-8,10-13,15,17,19,25H,5,9,14,16,18,20-22H2,1H3/t25-/m0/s1
InChIKeyCWEQLQARZRBCCW-VWLOTQADSA-N
XLogP4.34
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42541920
[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 138057617
[(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 42499749
[3-[[4-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 45227605
[(3R)-3-[[4-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 42471308
N-methyl-2-phenyl-N-[[4-(piperidin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 118759688
3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097651
[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 45181476
ethyl 3-(3-phenylpropyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-3-carboxylate
CID 45246320
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
imidazo[2,1-b][1,3]thiazol-6-yl-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 45211254
N-[4-[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]acetamide
CID 45183797

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The IUPAC name of [(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (CID 125156488) is [(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The canonical SMILES for [(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is CN(CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)cc1.
What is the InChIKey of [(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The InChIKey is CWEQLQARZRBCCW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-32(18-14-23-7-3-2-4-8-23)20-24-10-12-26(13-11-24)36-22-25-9-5-16-33(21-25)29(35)27-19-28-30-15-6-17-34(28)31-27/h2-4,6-8,10-13,15,17,19,25H,5,9,14,16,18,20-22H2,1H3/t25-/m0/s1.
What are the key properties of [(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
[(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone has a molecular weight of 483.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 125156488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).