3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile

C21H27ClN8O — CID 118390083

IUPAC3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
SMILESCN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)CC#N)C2
InChIInChI=1S/C21H27ClN8O/c1-28-13-15(11-25-28)26-20-24-12-17(22)19(27-20)29(2)16-3-6-21(7-4-16)8-10-30(14-21)18(31)5-9-23/h11-13,16H,3-8,10,14H2,1-2H3,(H,24,26,27)
InChIKeyQXMWWGMMICFVEI-UHFFFAOYSA-N
MW442.96 g/mol
LogP3.12
Rot. Bonds5

About 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile

3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile (PubChem CID 118390083) has the molecular formula C21H27ClN8O and a molecular weight of 442.96 g/mol. Its IUPAC name is 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
PubChem CID118390083
Molecular FormulaC21H27ClN8O
Molecular Weight442.96 g/mol
Exact Mass442.20
IUPAC Name3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
SMILESCN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)CC#N)C2
InChIInChI=1S/C21H27ClN8O/c1-28-13-15(11-25-28)26-20-24-12-17(22)19(27-20)29(2)16-3-6-21(7-4-16)8-10-30(14-21)18(31)5-9-23/h11-13,16H,3-8,10,14H2,1-2H3,(H,24,26,27)
InChIKeyQXMWWGMMICFVEI-UHFFFAOYSA-N
XLogP3.12
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.96
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 118394401
tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate
CID 118390068
3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile
CID 118394418
3-[(3aS)-5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
CID 155372255
3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 71611211
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 118390043
3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
CID 118183015
[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-hydroxycyclopropyl)methanone
CID 155454998
4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile
CID 78132860
1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 118411017
4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
CID 157382432
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile (CID 118390083) is 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile is CN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)CC#N)C2.
What is the InChIKey of 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The InChIKey is QXMWWGMMICFVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN8O/c1-28-13-15(11-25-28)26-20-24-12-17(22)19(27-20)29(2)16-3-6-21(7-4-16)8-10-30(14-21)18(31)5-9-23/h11-13,16H,3-8,10,14H2,1-2H3,(H,24,26,27).
What are the key properties of 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile has a molecular weight of 442.96 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118390083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).