[(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol

C21H25BrN6O — CID 70878891

IUPAC[(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCN(Cc1cccnc1)c1cc(N2C[C@H]3[C@@H]([C@H]2CO)C3(C)C)nc2c(Br)cnn12
InChIInChI=1S/C21H25BrN6O/c1-21(2)14-11-27(16(12-29)19(14)21)17-7-18(28-20(25-17)15(22)9-24-28)26(3)10-13-5-4-6-23-8-13/h4-9,14,16,19,29H,10-12H2,1-3H3/t14-,16+,19-/m0/s1
InChIKeyISWLAOYXFSVAFW-GMBSWORKSA-N
MW457.38 g/mol
LogP2.98
Rot. Bonds5

About [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol

[(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 70878891) has the molecular formula C21H25BrN6O and a molecular weight of 457.38 g/mol. Its IUPAC name is [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
PubChem CID70878891
Molecular FormulaC21H25BrN6O
Molecular Weight457.38 g/mol
Exact Mass456.13
IUPAC Name[(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCN(Cc1cccnc1)c1cc(N2C[C@H]3[C@@H]([C@H]2CO)C3(C)C)nc2c(Br)cnn12
InChIInChI=1S/C21H25BrN6O/c1-21(2)14-11-27(16(12-29)19(14)21)17-7-18(28-20(25-17)15(22)9-24-28)26(3)10-13-5-4-6-23-8-13/h4-9,14,16,19,29H,10-12H2,1-3H3/t14-,16+,19-/m0/s1
InChIKeyISWLAOYXFSVAFW-GMBSWORKSA-N
XLogP2.98
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The IUPAC name of [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol (CID 70878891) is [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol.
What is the SMILES notation for [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The canonical SMILES for [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol is CN(Cc1cccnc1)c1cc(N2C[C@H]3[C@@H]([C@H]2CO)C3(C)C)nc2c(Br)cnn12.
What is the InChIKey of [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The InChIKey is ISWLAOYXFSVAFW-GMBSWORKSA-N. The full InChI is InChI=1S/C21H25BrN6O/c1-21(2)14-11-27(16(12-29)19(14)21)17-7-18(28-20(25-17)15(22)9-24-28)26(3)10-13-5-4-6-23-8-13/h4-9,14,16,19,29H,10-12H2,1-3H3/t14-,16+,19-/m0/s1.
What are the key properties of [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
[(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 457.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-3-[3-bromo-7-[methyl(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 70878891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).