5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C20H26F3N9O — CID 11605112

IUPAC5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCNCC3)nc12
InChIInChI=1S/C20H26F3N9O/c1-2-14-16-17(32(30-14)10-11-33-12-20(21,22)23)18(27-15-4-6-25-13-26-15)29-19(28-16)31-8-3-5-24-7-9-31/h4,6,13,24H,2-3,5,7-12H2,1H3,(H,25,26,27,28,29)
InChIKeyKBQCZXKHJACKAD-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.30
Rot. Bonds8

About 5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11605112) has the molecular formula C20H26F3N9O and a molecular weight of 465.48 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID11605112
Molecular FormulaC20H26F3N9O
Molecular Weight465.48 g/mol
Exact Mass465.22
IUPAC Name5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCNCC3)nc12
InChIInChI=1S/C20H26F3N9O/c1-2-14-16-17(32(30-14)10-11-33-12-20(21,22)23)18(27-15-4-6-25-13-26-15)29-19(28-16)31-8-3-5-24-7-9-31/h4,6,13,24H,2-3,5,7-12H2,1H3,(H,25,26,27,28,29)
InChIKeyKBQCZXKHJACKAD-UHFFFAOYSA-N
XLogP2.30
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.30
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 5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 11605112) is 5-(1,4-diazepan-1-yl)-3-ethyl-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-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCNCC3)nc12.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is KBQCZXKHJACKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N9O/c1-2-14-16-17(32(30-14)10-11-33-12-20(21,22)23)18(27-15-4-6-25-13-26-15)29-19(28-16)31-8-3-5-24-7-9-31/h4,6,13,24H,2-3,5,7-12H2,1H3,(H,25,26,27,28,29).
What are the key properties of 5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 465.48 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-3-ethyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11605112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).