1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C26H32F3N9O2 — CID 166713352

IUPAC1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cnn(CC(C)(C)N)c3)n1)C2
InChIInChI=1S/C26H32F3N9O2/c1-17(39)36-8-5-25(6-9-36)15-37(16-25)22-11-21(33-20-10-19(4-7-31-20)40-26(27,28)29)34-23(35-22)18-12-32-38(13-18)14-24(2,3)30/h4,7,10-13H,5-6,8-9,14-16,30H2,1-3H3,(H,31,33,34,35)
InChIKeyOGUNLQMGYVAWPP-UHFFFAOYSA-N
MW559.60 g/mol
LogP3.56
Rot. Bonds7

About 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 166713352) has the molecular formula C26H32F3N9O2 and a molecular weight of 559.60 g/mol. Its IUPAC name is 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID166713352
Molecular FormulaC26H32F3N9O2
Molecular Weight559.60 g/mol
Exact Mass559.26
IUPAC Name1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cnn(CC(C)(C)N)c3)n1)C2
InChIInChI=1S/C26H32F3N9O2/c1-17(39)36-8-5-25(6-9-36)15-37(16-25)22-11-21(33-20-10-19(4-7-31-20)40-26(27,28)29)34-23(35-22)18-12-32-38(13-18)14-24(2,3)30/h4,7,10-13H,5-6,8-9,14-16,30H2,1-3H3,(H,31,33,34,35)
InChIKeyOGUNLQMGYVAWPP-UHFFFAOYSA-N
XLogP3.56
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 166713352) is 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cnn(CC(C)(C)N)c3)n1)C2.
What is the InChIKey of 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is OGUNLQMGYVAWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N9O2/c1-17(39)36-8-5-25(6-9-36)15-37(16-25)22-11-21(33-20-10-19(4-7-31-20)40-26(27,28)29)34-23(35-22)18-12-32-38(13-18)14-24(2,3)30/h4,7,10-13H,5-6,8-9,14-16,30H2,1-3H3,(H,31,33,34,35).
What are the key properties of 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 559.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[1-(2-amino-2-methylpropyl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 166713352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).