3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile

C22H30N8O — CID 118389992

IUPAC3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1NC1CCC2(CC1)CCN(C(=O)CC#N)CC2
InChIInChI=1S/C22H30N8O/c1-16-13-24-21(27-18-14-25-29(2)15-18)28-20(16)26-17-3-6-22(7-4-17)8-11-30(12-9-22)19(31)5-10-23/h13-15,17H,3-9,11-12H2,1-2H3,(H2,24,26,27,28)
InChIKeyQBPJKWQKRUHGES-UHFFFAOYSA-N
MW422.54 g/mol
LogP3.14
Rot. Bonds5

About 3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile

3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (PubChem CID 118389992) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
PubChem CID118389992
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1NC1CCC2(CC1)CCN(C(=O)CC#N)CC2
InChIInChI=1S/C22H30N8O/c1-16-13-24-21(27-18-14-25-29(2)15-18)28-20(16)26-17-3-6-22(7-4-17)8-11-30(12-9-22)19(31)5-10-23/h13-15,17H,3-9,11-12H2,1-2H3,(H2,24,26,27,28)
InChIKeyQBPJKWQKRUHGES-UHFFFAOYSA-N
XLogP3.14
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Jak1/tyk2-IN-4
CID 162351808
8-[5-Methyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351819
Jak1/tyk2-IN-3
CID 162351826
1-(9-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)ethanone
CID 91933919
3-[8-[[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
CID 118390012
1-(9-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)-2,2,2-trifluoroethanone
CID 118390046
3-(9-((5-chloro-2-((1-(cyclopropylmethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)-3-oxopropanenitrile
CID 118390080
8-[5-Methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 166632362
3-(8-((2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-2-azaspiro[4.5]decan-2-yl)-3-oxopropanenitrile
CID 118389988
3-(9-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)-3-oxopropanenitrile
CID 118389994
3-(9-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)(methyl)amino)-3-azaspiro[5.5]undecan-3-yl)-3-oxopropanenitrile
CID 118390006
3-(9-((5-chloro-2-((1-(2-hydroxyethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)-3-oxopropanenitrile
CID 118390038

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (CID 118389992) is 3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is Cc1cnc(Nc2cnn(C)c2)nc1NC1CCC2(CC1)CCN(C(=O)CC#N)CC2.
What is the InChIKey of 3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The InChIKey is QBPJKWQKRUHGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O/c1-16-13-24-21(27-18-14-25-29(2)15-18)28-20(16)26-17-3-6-22(7-4-17)8-11-30(12-9-22)19(31)5-10-23/h13-15,17H,3-9,11-12H2,1-2H3,(H2,24,26,27,28).
What are the key properties of 3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile has a molecular weight of 422.54 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118389992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).