1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C20H27ClN6O2 — CID 166061345

IUPAC1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Cl)nc(-c3cnn(CC(C)(C)O)c3)n1)C2
InChIInChI=1S/C20H27ClN6O2/c1-14(28)25-6-4-20(5-7-25)12-26(13-20)17-8-16(21)23-18(24-17)15-9-22-27(10-15)11-19(2,3)29/h8-10,29H,4-7,11-13H2,1-3H3
InChIKeyMZUDJLXIZZMYHC-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.21
Rot. Bonds4

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

1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 166061345) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID166061345
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Cl)nc(-c3cnn(CC(C)(C)O)c3)n1)C2
InChIInChI=1S/C20H27ClN6O2/c1-14(28)25-6-4-20(5-7-25)12-26(13-20)17-8-16(21)23-18(24-17)15-9-22-27(10-15)11-19(2,3)29/h8-10,29H,4-7,11-13H2,1-3H3
InChIKeyMZUDJLXIZZMYHC-UHFFFAOYSA-N
XLogP2.21
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]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-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 166061345) is 1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CC(=O)N1CCC2(CC1)CN(c1cc(Cl)nc(-c3cnn(CC(C)(C)O)c3)n1)C2.
What is the InChIKey of 1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is MZUDJLXIZZMYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c1-14(28)25-6-4-20(5-7-25)12-26(13-20)17-8-16(21)23-18(24-17)15-9-22-27(10-15)11-19(2,3)29/h8-10,29H,4-7,11-13H2,1-3H3.
What are the key properties of 1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 418.93 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-chloro-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 166061345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).