4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one

C19H22F3N9O2 — CID 46887034

IUPAC4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNC(=O)C3)nc12
InChIInChI=1S/C19H22F3N9O2/c1-2-12-15-16(31(29-12)7-8-33-10-19(20,21)22)17(26-13-3-4-23-11-25-13)28-18(27-15)30-6-5-24-14(32)9-30/h3-4,11H,2,5-10H2,1H3,(H,24,32)(H,23,25,26,27,28)
InChIKeyKGOFUSVXUVEEPT-UHFFFAOYSA-N
MW465.44 g/mol
LogP1.44
Rot. Bonds8

About 4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one

4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one (PubChem CID 46887034) has the molecular formula C19H22F3N9O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one
PubChem CID46887034
Molecular FormulaC19H22F3N9O2
Molecular Weight465.44 g/mol
Exact Mass465.18
IUPAC Name4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNC(=O)C3)nc12
InChIInChI=1S/C19H22F3N9O2/c1-2-12-15-16(31(29-12)7-8-33-10-19(20,21)22)17(26-13-3-4-23-11-25-13)28-18(27-15)30-6-5-24-14(32)9-30/h3-4,11H,2,5-10H2,1H3,(H,24,32)(H,23,25,26,27,28)
InChIKeyKGOFUSVXUVEEPT-UHFFFAOYSA-N
XLogP1.44
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one?
The IUPAC name of 4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one (CID 46887034) is 4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one.
What is the SMILES notation for 4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one?
The canonical SMILES for 4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one is CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNC(=O)C3)nc12.
What is the InChIKey of 4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one?
The InChIKey is KGOFUSVXUVEEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N9O2/c1-2-12-15-16(31(29-12)7-8-33-10-19(20,21)22)17(26-13-3-4-23-11-25-13)28-18(27-15)30-6-5-24-14(32)9-30/h3-4,11H,2,5-10H2,1H3,(H,24,32)(H,23,25,26,27,28).
What are the key properties of 4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one?
4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one has a molecular weight of 465.44 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-2-one is sourced from PubChem (CID 46887034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).