2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol

C19H23BrN6O — CID 11154671

IUPAC2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C19H23BrN6O/c1-19(2,27)15-6-4-8-25(15)17-9-16(22-11-13-5-3-7-21-10-13)26-18(24-17)14(20)12-23-26/h3,5,7,9-10,12,15,22,27H,4,6,8,11H2,1-2H3/t15-/m0/s1
InChIKeyDGTCORALWGRGBA-HNNXBMFYSA-N
MW431.34 g/mol
LogP3.24
Rot. Bonds5

About 2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol

2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol (PubChem CID 11154671) has the molecular formula C19H23BrN6O and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol
PubChem CID11154671
Molecular FormulaC19H23BrN6O
Molecular Weight431.34 g/mol
Exact Mass430.11
IUPAC Name2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C19H23BrN6O/c1-19(2,27)15-6-4-8-25(15)17-9-16(22-11-13-5-3-7-21-10-13)26-18(24-17)14(20)12-23-26/h3,5,7,9-10,12,15,22,27H,4,6,8,11H2,1-2H3/t15-/m0/s1
InChIKeyDGTCORALWGRGBA-HNNXBMFYSA-N
XLogP3.24
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol (CID 11154671) is 2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol is CC(C)(O)[C@@H]1CCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.
What is the InChIKey of 2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol?
The InChIKey is DGTCORALWGRGBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23BrN6O/c1-19(2,27)15-6-4-8-25(15)17-9-16(22-11-13-5-3-7-21-10-13)26-18(24-17)14(20)12-23-26/h3,5,7,9-10,12,15,22,27H,4,6,8,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol?
2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol has a molecular weight of 431.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 11154671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).