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

C18H22F3N9O — CID 69370851

IUPAC5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESFC(F)(F)COCCn1ncc2nc(N3CCCNCC3)nc(Nc3ccncn3)c21
InChIInChI=1S/C18H22F3N9O/c19-18(20,21)11-31-9-8-30-15-13(10-25-30)26-17(29-6-1-3-22-5-7-29)28-16(15)27-14-2-4-23-12-24-14/h2,4,10,12,22H,1,3,5-9,11H2,(H,23,24,26,27,28)
InChIKeyOKBMPJDMIGKHCZ-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.74
Rot. Bonds7

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

5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69370851) has the molecular formula C18H22F3N9O and a molecular weight of 437.43 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-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)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID69370851
Molecular FormulaC18H22F3N9O
Molecular Weight437.43 g/mol
Exact Mass437.19
IUPAC Name5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESFC(F)(F)COCCn1ncc2nc(N3CCCNCC3)nc(Nc3ccncn3)c21
InChIInChI=1S/C18H22F3N9O/c19-18(20,21)11-31-9-8-30-15-13(10-25-30)26-17(29-6-1-3-22-5-7-29)28-16(15)27-14-2-4-23-12-24-14/h2,4,10,12,22H,1,3,5-9,11H2,(H,23,24,26,27,28)
InChIKeyOKBMPJDMIGKHCZ-UHFFFAOYSA-N
XLogP1.74
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69368950
1-(2-ethoxyethyl)-N-(5-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69369444
3-methyl-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 11247946
(3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
CID 69369682
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
5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 90755473
1-(2-ethoxyethyl)-3-(2-methoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 70323708
1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 58935609
2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol
CID 11555033
3-[(3S)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 143221102
3-[2-(cyclopropylmethoxy)ethyl]-1-(2-ethoxyethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 70323709
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
CID 87674494

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-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)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 69370851) is 5-(1,4-diazepan-1-yl)-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)-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)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is FC(F)(F)COCCn1ncc2nc(N3CCCNCC3)nc(Nc3ccncn3)c21.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is OKBMPJDMIGKHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N9O/c19-18(20,21)11-31-9-8-30-15-13(10-25-30)26-17(29-6-1-3-22-5-7-29)28-16(15)27-14-2-4-23-12-24-14/h2,4,10,12,22H,1,3,5-9,11H2,(H,23,24,26,27,28).
What are the key properties of 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 437.43 g/mol, XLogP of 1.74, 7 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)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 69370851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).