2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile

C21H28N8O — CID 176723755

IUPAC2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC3(CC2)COC3)C1
InChIInChI=1S/C21H28N8O/c1-16-9-23-19(25-17-10-24-27(2)11-17)26-18(16)28-12-21(13-28,3-6-22)29-7-4-20(5-8-29)14-30-15-20/h9-11H,3-5,7-8,12-15H2,1-2H3,(H,23,25,26)
InChIKeyRNQNJDOQPRSOQW-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.85
Rot. Bonds5

About 2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile

2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile (PubChem CID 176723755) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
PubChem CID176723755
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC3(CC2)COC3)C1
InChIInChI=1S/C21H28N8O/c1-16-9-23-19(25-17-10-24-27(2)11-17)26-18(16)28-12-21(13-28,3-6-22)29-7-4-20(5-8-29)14-30-15-20/h9-11H,3-5,7-8,12-15H2,1-2H3,(H,23,25,26)
InChIKeyRNQNJDOQPRSOQW-UHFFFAOYSA-N
XLogP1.85
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 166462615
2-[3-(2,2-Difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664508
4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134263397
2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 166462636
2-[3-(7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 171839477
2-[3-(4-Fluoropiperidin-1-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723459
2-[3-[[(1S,3S)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723469
2-[3-(2,2-Difluoro-5-azaspiro[2.3]hexan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723522
2-[1-[5-Fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
CID 176723548
2-[3-[(3-Fluorocyclobutyl)methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723597
3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile
CID 176723624
2-[3-[[(1R,3R)-3-fluorocyclohexyl]methylamino]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723637

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile (CID 176723755) is 2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC3(CC2)COC3)C1.
What is the InChIKey of 2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile?
The InChIKey is RNQNJDOQPRSOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c1-16-9-23-19(25-17-10-24-27(2)11-17)26-18(16)28-12-21(13-28,3-6-22)29-7-4-20(5-8-29)14-30-15-20/h9-11H,3-5,7-8,12-15H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile?
2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile has a molecular weight of 408.51 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).