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

C21H28N8O2 — CID 176723482

IUPAC2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
SMILESCOc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC3(CC2)COC3)C1
InChIInChI=1S/C21H28N8O2/c1-27-11-16(9-24-27)25-19-23-10-17(30-2)18(26-19)28-12-21(13-28,3-6-22)29-7-4-20(5-8-29)14-31-15-20/h9-11H,3-5,7-8,12-15H2,1-2H3,(H,23,25,26)
InChIKeyUDOYXCIAPHFJSP-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.55
Rot. Bonds6

About 2-[1-[5-methoxy-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-methoxy-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 176723482) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[1-[5-methoxy-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-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
PubChem CID176723482
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name2-[1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
SMILESCOc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC3(CC2)COC3)C1
InChIInChI=1S/C21H28N8O2/c1-27-11-16(9-24-27)25-19-23-10-17(30-2)18(26-19)28-12-21(13-28,3-6-22)29-7-4-20(5-8-29)14-31-15-20/h9-11H,3-5,7-8,12-15H2,1-2H3,(H,23,25,26)
InChIKeyUDOYXCIAPHFJSP-UHFFFAOYSA-N
XLogP1.55
TPSA104.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[4-(2-Methoxyethyl)piperazin-1-yl]-1-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723483
2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723592
2-[1-[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
CID 176723676
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
2-[1-[5-Chloro-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 176723771
2-[1-[5-Methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 176723784
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723787
2-[1-[2-[(1-Cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile
CID 176723851

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methoxy-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-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile (CID 176723482) is 2-[1-[5-methoxy-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-methoxy-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-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)azetidin-3-yl]acetonitrile is COc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCC3(CC2)COC3)C1.
What is the InChIKey of 2-[1-[5-methoxy-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 UDOYXCIAPHFJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-27-11-16(9-24-27)25-19-23-10-17(30-2)18(26-19)28-12-21(13-28,3-6-22)29-7-4-20(5-8-29)14-31-15-20/h9-11H,3-5,7-8,12-15H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[1-[5-methoxy-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-methoxy-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 424.51 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methoxy-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 176723482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).