tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H31BrN6O2 — CID 71140606

IUPACtert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1Br)C2
InChIInChI=1S/C29H31BrN6O2/c1-29(2,3)38-28(37)35-20-10-11-21(35)14-19(13-20)25-24(30)26(31)36-27(34-25)22(16-33-36)18-9-12-23(32-15-18)17-7-5-4-6-8-17/h4-9,12,15-16,19-21H,10-11,13-14,31H2,1-3H3
InChIKeyAUONEFFWNYXVLN-UHFFFAOYSA-N
MW575.51 g/mol
LogP6.45
Rot. Bonds3

About tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71140606) has the molecular formula C29H31BrN6O2 and a molecular weight of 575.51 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71140606
Molecular FormulaC29H31BrN6O2
Molecular Weight575.51 g/mol
Exact Mass574.17
IUPAC Nametert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1Br)C2
InChIInChI=1S/C29H31BrN6O2/c1-29(2,3)38-28(37)35-20-10-11-21(35)14-19(13-20)25-24(30)26(31)36-27(34-25)22(16-33-36)18-9-12-23(32-15-18)17-7-5-4-6-8-17/h4-9,12,15-16,19-21H,10-11,13-14,31H2,1-3H3
InChIKeyAUONEFFWNYXVLN-UHFFFAOYSA-N
XLogP6.45
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.51
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71140606) is tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1Br)C2.
What is the InChIKey of tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AUONEFFWNYXVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN6O2/c1-29(2,3)38-28(37)35-20-10-11-21(35)14-19(13-20)25-24(30)26(31)36-27(34-25)22(16-33-36)18-9-12-23(32-15-18)17-7-5-4-6-8-17/h4-9,12,15-16,19-21H,10-11,13-14,31H2,1-3H3.
What are the key properties of tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 575.51 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71140606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).