[(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

C27H31N5O2S — CID 42499749

IUPAC[(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
SMILESCN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2cc3ncccn3n2)cc1)Cc1cccs1
InChIInChI=1S/C27H31N5O2S/c1-30(20-24-7-4-17-35-24)19-21-8-10-23(11-9-21)34-16-12-22-6-2-3-14-31(22)27(33)25-18-26-28-13-5-15-32(26)29-25/h4-5,7-11,13,15,17-18,22H,2-3,6,12,14,16,19-20H2,1H3/t22-/m1/s1
InChIKeyHNKFHUHXOFICNZ-JOCHJYFZSA-N
MW489.65 g/mol
LogP4.89
Rot. Bonds9

About [(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

[(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (PubChem CID 42499749) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is [(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
PubChem CID42499749
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name[(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
SMILESCN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2cc3ncccn3n2)cc1)Cc1cccs1
InChIInChI=1S/C27H31N5O2S/c1-30(20-24-7-4-17-35-24)19-21-8-10-23(11-9-21)34-16-12-22-6-2-3-14-31(22)27(33)25-18-26-28-13-5-15-32(26)29-25/h4-5,7-11,13,15,17-18,22H,2-3,6,12,14,16,19-20H2,1H3/t22-/m1/s1
InChIKeyHNKFHUHXOFICNZ-JOCHJYFZSA-N
XLogP4.89
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 45230722
[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]methanone
CID 126447398
[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 26359115
[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 26345145
furan-3-yl-[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]methanone
CID 26278428
2-methyl-6-[2-(2-thiophen-2-ylethyl)piperidine-1-carbonyl]pyridazin-3-one
CID 45229333
(2-methyl-1,3-thiazol-4-yl)-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methanone
CID 70724327
6-[2-(2-thiophen-2-ylethyl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 70733217
1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45191112
5-methoxy-2-[(2S)-2-(2-thiophen-2-ylethyl)piperidine-1-carbonyl]pyran-4-one
CID 97203173
1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996955
3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one
CID 70733559

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The IUPAC name of [(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (CID 42499749) is [(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.
What is the SMILES notation for [(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The canonical SMILES for [(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is CN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2cc3ncccn3n2)cc1)Cc1cccs1.
What is the InChIKey of [(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The InChIKey is HNKFHUHXOFICNZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-30(20-24-7-4-17-35-24)19-21-8-10-23(11-9-21)34-16-12-22-6-2-3-14-31(22)27(33)25-18-26-28-13-5-15-32(26)29-25/h4-5,7-11,13,15,17-18,22H,2-3,6,12,14,16,19-20H2,1H3/t22-/m1/s1.
What are the key properties of [(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
[(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone has a molecular weight of 489.65 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 42499749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).