2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

C21H28BrN5O — CID 89364173

IUPAC2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESC=C/C(=C\N=C\C)CCc1cn2ncc(Br)c2nc1N1CCCC[C@H]1CCO
InChIInChI=1S/C21H28BrN5O/c1-3-16(13-23-4-2)8-9-17-15-27-21(19(22)14-24-27)25-20(17)26-11-6-5-7-18(26)10-12-28/h3-4,13-15,18,28H,1,5-12H2,2H3/b16-13+,23-4+/t18-/m0/s1
InChIKeyVCUNBCWXQUOUCK-BZSLSEBCSA-N
MW446.39 g/mol
LogP4.33
Rot. Bonds8

About 2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 89364173) has the molecular formula C21H28BrN5O and a molecular weight of 446.39 g/mol. Its IUPAC name is 2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
PubChem CID89364173
Molecular FormulaC21H28BrN5O
Molecular Weight446.39 g/mol
Exact Mass445.15
IUPAC Name2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESC=C/C(=C\N=C\C)CCc1cn2ncc(Br)c2nc1N1CCCC[C@H]1CCO
InChIInChI=1S/C21H28BrN5O/c1-3-16(13-23-4-2)8-9-17-15-27-21(19(22)14-24-27)25-20(17)26-11-6-5-7-18(26)10-12-28/h3-4,13-15,18,28H,1,5-12H2,2H3/b16-13+,23-4+/t18-/m0/s1
InChIKeyVCUNBCWXQUOUCK-BZSLSEBCSA-N
XLogP4.33
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-(3-bromo-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol;2-[(2S)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)piperidin-2-yl]ethanol
CID 158781405
3-bromo-5-[2-(2-methylpropyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 167886338
2-[1-(3-methylpyrazin-2-yl)piperidin-2-yl]ethanol
CID 83064794
2-[1-(5,6-dimethylpyrazin-2-yl)piperidin-2-yl]ethanol
CID 114476751
N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 135369738
2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 90046008
2-amino-4-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 70976837
5-bromo-2-chloro-4-(2-propylpiperidin-1-yl)pyrimidine
CID 83056222
2-[(2S)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-2-yl]ethanol
CID 8008870
3-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 62685715
3-bromo-5-[2-(5-bromo-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 167934366
2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 114881895

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 89364173) is 2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is C=C/C(=C\N=C\C)CCc1cn2ncc(Br)c2nc1N1CCCC[C@H]1CCO.
What is the InChIKey of 2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is VCUNBCWXQUOUCK-BZSLSEBCSA-N. The full InChI is InChI=1S/C21H28BrN5O/c1-3-16(13-23-4-2)8-9-17-15-27-21(19(22)14-24-27)25-20(17)26-11-6-5-7-18(26)10-12-28/h3-4,13-15,18,28H,1,5-12H2,2H3/b16-13+,23-4+/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 446.39 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[3-bromo-6-[(3Z)-3-[(ethylideneamino)methylidene]pent-4-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 89364173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).