3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile

C20H26N8O — CID 118389988

IUPAC3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
SMILESCn1cc(Nc2nccc(NC3CCC4(CC3)CCN(C(=O)CC#N)C4)n2)cn1
InChIInChI=1S/C20H26N8O/c1-27-13-16(12-23-27)25-19-22-10-5-17(26-19)24-15-2-6-20(7-3-15)8-11-28(14-20)18(29)4-9-21/h5,10,12-13,15H,2-4,6-8,11,14H2,1H3,(H2,22,24,25,26)
InChIKeyZFMRCKXVKBAHFC-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.44
Rot. Bonds5

About 3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile

3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile (PubChem CID 118389988) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
PubChem CID118389988
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
SMILESCn1cc(Nc2nccc(NC3CCC4(CC3)CCN(C(=O)CC#N)C4)n2)cn1
InChIInChI=1S/C20H26N8O/c1-27-13-16(12-23-27)25-19-22-10-5-17(26-19)24-15-2-6-20(7-3-15)8-11-28(14-20)18(29)4-9-21/h5,10,12-13,15H,2-4,6-8,11,14H2,1H3,(H2,22,24,25,26)
InChIKeyZFMRCKXVKBAHFC-UHFFFAOYSA-N
XLogP2.44
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile (CID 118389988) is 3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile is Cn1cc(Nc2nccc(NC3CCC4(CC3)CCN(C(=O)CC#N)C4)n2)cn1.
What is the InChIKey of 3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The InChIKey is ZFMRCKXVKBAHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O/c1-27-13-16(12-23-27)25-19-22-10-5-17(26-19)24-15-2-6-20(7-3-15)8-11-28(14-20)18(29)4-9-21/h5,10,12-13,15H,2-4,6-8,11,14H2,1H3,(H2,22,24,25,26).
What are the key properties of 3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile has a molecular weight of 394.48 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118389988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).