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

C21H26F3N9O2 — CID 70324325

IUPAC5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3C[C@@H]4C[C@H]3CN4)nc12
InChIInChI=1S/C21H26F3N9O2/c1-2-34-10-15-17-18(33(31-15)5-6-35-11-21(22,23)24)19(28-16-3-4-25-12-27-16)30-20(29-17)32-9-13-7-14(32)8-26-13/h3-4,12-14,26H,2,5-11H2,1H3,(H,25,27,28,29,30)/t13-,14-/m0/s1
InChIKeyFYFPAAXUZQVIRV-KBPBESRZSA-N
MW493.49 g/mol
LogP2.03
Rot. Bonds10

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

5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 70324325) has the molecular formula C21H26F3N9O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID70324325
Molecular FormulaC21H26F3N9O2
Molecular Weight493.49 g/mol
Exact Mass493.22
IUPAC Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3C[C@@H]4C[C@H]3CN4)nc12
InChIInChI=1S/C21H26F3N9O2/c1-2-34-10-15-17-18(33(31-15)5-6-35-11-21(22,23)24)19(28-16-3-4-25-12-27-16)30-20(29-17)32-9-13-7-14(32)8-26-13/h3-4,12-14,26H,2,5-11H2,1H3,(H,25,27,28,29,30)/t13-,14-/m0/s1
InChIKeyFYFPAAXUZQVIRV-KBPBESRZSA-N
XLogP2.03
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 70324325) is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCOCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3C[C@@H]4C[C@H]3CN4)nc12.
What is the InChIKey of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is FYFPAAXUZQVIRV-KBPBESRZSA-N. The full InChI is InChI=1S/C21H26F3N9O2/c1-2-34-10-15-17-18(33(31-15)5-6-35-11-21(22,23)24)19(28-16-3-4-25-12-27-16)30-20(29-17)32-9-13-7-14(32)8-26-13/h3-4,12-14,26H,2,5-11H2,1H3,(H,25,27,28,29,30)/t13-,14-/m0/s1.
What are the key properties of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 493.49 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(ethoxymethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 70324325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).