trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol

C16H19BrN6O — CID 167777119

IUPACtrans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
SMILESO[C@@H]1CC(Cn2ccnc2)C[C@H]1NCc1cnn2cc(Br)cnc12
InChIInChI=1S/C16H19BrN6O/c17-13-7-20-16-12(6-21-23(16)9-13)5-19-14-3-11(4-15(14)24)8-22-2-1-18-10-22/h1-2,6-7,9-11,14-15,19,24H,3-5,8H2/t11?,14-,15-/m1/s1
InChIKeyNIDWINPXRCOVJS-PJYWTSEFSA-N
MW391.27 g/mol
LogP1.62
Rot. Bonds5

About trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol

trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol (PubChem CID 167777119) has the molecular formula C16H19BrN6O and a molecular weight of 391.27 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
PubChem CID167777119
Molecular FormulaC16H19BrN6O
Molecular Weight391.27 g/mol
Exact Mass390.08
IUPAC Nametrans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
SMILESO[C@@H]1CC(Cn2ccnc2)C[C@H]1NCc1cnn2cc(Br)cnc12
InChIInChI=1S/C16H19BrN6O/c17-13-7-20-16-12(6-21-23(16)9-13)5-19-14-3-11(4-15(14)24)8-22-2-1-18-10-22/h1-2,6-7,9-11,14-15,19,24H,3-5,8H2/t11?,14-,15-/m1/s1
InChIKeyNIDWINPXRCOVJS-PJYWTSEFSA-N
XLogP1.62
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol (CID 167777119) is trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol is O[C@@H]1CC(Cn2ccnc2)C[C@H]1NCc1cnn2cc(Br)cnc12.
What is the InChIKey of trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The InChIKey is NIDWINPXRCOVJS-PJYWTSEFSA-N. The full InChI is InChI=1S/C16H19BrN6O/c17-13-7-20-16-12(6-21-23(16)9-13)5-19-14-3-11(4-15(14)24)8-22-2-1-18-10-22/h1-2,6-7,9-11,14-15,19,24H,3-5,8H2/t11?,14-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol has a molecular weight of 391.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 167777119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).