[(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol

C21H27BrN6O — CID 71200009

IUPAC[(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol
SMILESCC(C)[C@H]1CN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)[C@H](CO)C1C
InChIInChI=1S/C21H27BrN6O/c1-13(2)16-11-27(18(12-29)14(16)3)20-7-19(24-9-15-5-4-6-23-8-15)28-21(26-20)17(22)10-25-28/h4-8,10,13-14,16,18,24,29H,9,11-12H2,1-3H3/t14?,16-,18-/m1/s1
InChIKeyICTIJWDJPFFXSF-NBSGVIAVSA-N
MW459.39 g/mol
LogP3.59
Rot. Bonds6

About [(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol

[(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol (PubChem CID 71200009) has the molecular formula C21H27BrN6O and a molecular weight of 459.39 g/mol. Its IUPAC name is [(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol
PubChem CID71200009
Molecular FormulaC21H27BrN6O
Molecular Weight459.39 g/mol
Exact Mass458.14
IUPAC Name[(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol
SMILESCC(C)[C@H]1CN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)[C@H](CO)C1C
InChIInChI=1S/C21H27BrN6O/c1-13(2)16-11-27(18(12-29)14(16)3)20-7-19(24-9-15-5-4-6-23-8-15)28-21(26-20)17(22)10-25-28/h4-8,10,13-14,16,18,24,29H,9,11-12H2,1-3H3/t14?,16-,18-/m1/s1
InChIKeyICTIJWDJPFFXSF-NBSGVIAVSA-N
XLogP3.59
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol (CID 71200009) is [(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol is CC(C)[C@H]1CN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)[C@H](CO)C1C.
What is the InChIKey of [(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol?
The InChIKey is ICTIJWDJPFFXSF-NBSGVIAVSA-N. The full InChI is InChI=1S/C21H27BrN6O/c1-13(2)16-11-27(18(12-29)14(16)3)20-7-19(24-9-15-5-4-6-23-8-15)28-21(26-20)17(22)10-25-28/h4-8,10,13-14,16,18,24,29H,9,11-12H2,1-3H3/t14?,16-,18-/m1/s1.
What are the key properties of [(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol?
[(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol has a molecular weight of 459.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-4-propan-2-ylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 71200009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).