5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C21H25F3N8O — CID 58935585

IUPAC5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccnc(Nc2nc(N3C[C@H]4C[C@@H]3CN4)nc3c(C)nn(CCOCC(F)(F)F)c23)c1
InChIInChI=1S/C21H25F3N8O/c1-12-3-4-25-16(7-12)27-19-18-17(13(2)30-32(18)5-6-33-11-21(22,23)24)28-20(29-19)31-10-14-8-15(31)9-26-14/h3-4,7,14-15,26H,5-6,8-11H2,1-2H3,(H,25,27,28,29)/t14-,15-/m1/s1
InChIKeyIGOGYLQMZWWKFO-HUUCEWRRSA-N
MW462.48 g/mol
LogP2.71
Rot. Bonds7

About 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 58935585) has the molecular formula C21H25F3N8O and a molecular weight of 462.48 g/mol. Its IUPAC name is 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID58935585
Molecular FormulaC21H25F3N8O
Molecular Weight462.48 g/mol
Exact Mass462.21
IUPAC Name5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccnc(Nc2nc(N3C[C@H]4C[C@@H]3CN4)nc3c(C)nn(CCOCC(F)(F)F)c23)c1
InChIInChI=1S/C21H25F3N8O/c1-12-3-4-25-16(7-12)27-19-18-17(13(2)30-32(18)5-6-33-11-21(22,23)24)28-20(29-19)31-10-14-8-15(31)9-26-14/h3-4,7,14-15,26H,5-6,8-11H2,1-2H3,(H,25,27,28,29)/t14-,15-/m1/s1
InChIKeyIGOGYLQMZWWKFO-HUUCEWRRSA-N
XLogP2.71
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 58935585) is 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is Cc1ccnc(Nc2nc(N3C[C@H]4C[C@@H]3CN4)nc3c(C)nn(CCOCC(F)(F)F)c23)c1.
What is the InChIKey of 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is IGOGYLQMZWWKFO-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H25F3N8O/c1-12-3-4-25-16(7-12)27-19-18-17(13(2)30-32(18)5-6-33-11-21(22,23)24)28-20(29-19)31-10-14-8-15(31)9-26-14/h3-4,7,14-15,26H,5-6,8-11H2,1-2H3,(H,25,27,28,29)/t14-,15-/m1/s1.
What are the key properties of 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 462.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 58935585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).