2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile

C21H26N8O — CID 176723526

IUPAC2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CC3(COC3)C2)C1
InChIInChI=1S/C21H26N8O/c1-15-6-23-19(25-16-7-24-29(8-16)17-2-3-17)26-18(15)27-11-21(12-27,4-5-22)28-9-20(10-28)13-30-14-20/h6-8,17H,2-4,9-14H2,1H3,(H,23,25,26)
InChIKeySYXATWZDKNBRAA-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.86
Rot. Bonds6

About 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile

2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile (PubChem CID 176723526) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile
PubChem CID176723526
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CC3(COC3)C2)C1
InChIInChI=1S/C21H26N8O/c1-15-6-23-19(25-16-7-24-29(8-16)17-2-3-17)26-18(15)27-11-21(12-27,4-5-22)28-9-20(10-28)13-30-14-20/h6-8,17H,2-4,9-14H2,1H3,(H,23,25,26)
InChIKeySYXATWZDKNBRAA-UHFFFAOYSA-N
XLogP1.86
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

2-[3-(5-azaspiro[2.4]heptan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723756
2-[3-[(8aS)-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 176723593
2-[3-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723588
2-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723479
2-[3-[(4aS,6R)-6-methyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723542
2-[3-(7-methyl-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 171839468
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723704
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methyl-2-[(2-methyl-1,3-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723489
2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723865
2-[3-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664475
2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 175664506
2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723516

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile (CID 176723526) is 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CC3(COC3)C2)C1.
What is the InChIKey of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile?
The InChIKey is SYXATWZDKNBRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-15-6-23-19(25-16-7-24-29(8-16)17-2-3-17)26-18(15)27-11-21(12-27,4-5-22)28-9-20(10-28)13-30-14-20/h6-8,17H,2-4,9-14H2,1H3,(H,23,25,26).
What are the key properties of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile?
2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile has a molecular weight of 406.49 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).