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

C20H23BrN6O — CID 58972348

IUPAC[(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCC1(C)C2CN(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)[C@H](CO)C21
InChIInChI=1S/C20H23BrN6O/c1-20(2)13-10-26(15(11-28)18(13)20)17-6-16(23-8-12-4-3-5-22-7-12)27-19(25-17)14(21)9-24-27/h3-7,9,13,15,18,23,28H,8,10-11H2,1-2H3/t13?,15-,18?/m1/s1
InChIKeyZIYMLNZWILMJQN-NSWWBONSSA-N
MW443.35 g/mol
LogP2.95
Rot. Bonds5

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

[(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 58972348) has the molecular formula C20H23BrN6O and a molecular weight of 443.35 g/mol. Its IUPAC name is [(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
PubChem CID58972348
Molecular FormulaC20H23BrN6O
Molecular Weight443.35 g/mol
Exact Mass442.11
IUPAC Name[(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCC1(C)C2CN(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)[C@H](CO)C21
InChIInChI=1S/C20H23BrN6O/c1-20(2)13-10-26(15(11-28)18(13)20)17-6-16(23-8-12-4-3-5-22-7-12)27-19(25-17)14(21)9-24-27/h3-7,9,13,15,18,23,28H,8,10-11H2,1-2H3/t13?,15-,18?/m1/s1
InChIKeyZIYMLNZWILMJQN-NSWWBONSSA-N
XLogP2.95
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The IUPAC name of [(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol (CID 58972348) is [(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)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 [(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The canonical SMILES for [(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol is CC1(C)C2CN(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)[C@H](CO)C21.
What is the InChIKey of [(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The InChIKey is ZIYMLNZWILMJQN-NSWWBONSSA-N. The full InChI is InChI=1S/C20H23BrN6O/c1-20(2)13-10-26(15(11-28)18(13)20)17-6-16(23-8-12-4-3-5-22-7-12)27-19(25-17)14(21)9-24-27/h3-7,9,13,15,18,23,28H,8,10-11H2,1-2H3/t13?,15-,18?/m1/s1.
What are the key properties of [(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
[(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 443.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 58972348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).