[(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C16H18BrN7O — CID 71187958

IUPAC[(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESNN(c1cccnc1)c1cc(N2CCC[C@H]2CO)nc2c(Br)cnn12
InChIInChI=1S/C16H18BrN7O/c17-13-9-20-24-15(23(18)11-3-1-5-19-8-11)7-14(21-16(13)24)22-6-2-4-12(22)10-25/h1,3,5,7-9,12,25H,2,4,6,10,18H2/t12-/m0/s1
InChIKeyXPXMDFOABHLHQF-LBPRGKRZSA-N
MW404.27 g/mol
LogP1.86
Rot. Bonds4

About [(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 71187958) has the molecular formula C16H18BrN7O and a molecular weight of 404.27 g/mol. Its IUPAC name is [(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID71187958
Molecular FormulaC16H18BrN7O
Molecular Weight404.27 g/mol
Exact Mass403.08
IUPAC Name[(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESNN(c1cccnc1)c1cc(N2CCC[C@H]2CO)nc2c(Br)cnn12
InChIInChI=1S/C16H18BrN7O/c17-13-9-20-24-15(23(18)11-3-1-5-19-8-11)7-14(21-16(13)24)22-6-2-4-12(22)10-25/h1,3,5,7-9,12,25H,2,4,6,10,18H2/t12-/m0/s1
InChIKeyXPXMDFOABHLHQF-LBPRGKRZSA-N
XLogP1.86
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 71187958) is [(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is NN(c1cccnc1)c1cc(N2CCC[C@H]2CO)nc2c(Br)cnn12.
What is the InChIKey of [(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is XPXMDFOABHLHQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18BrN7O/c17-13-9-20-24-15(23(18)11-3-1-5-19-8-11)7-14(21-16(13)24)22-6-2-4-12(22)10-25/h1,3,5,7-9,12,25H,2,4,6,10,18H2/t12-/m0/s1.
What are the key properties of [(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 404.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-[amino(pyridin-3-yl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 71187958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).