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

C22H31N9O — CID 176723592

IUPAC2-[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
SMILESCOc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN3C[C@H](C)C[C@H]3C2)C1
InChIInChI=1S/C22H31N9O/c1-16-8-18-13-31(7-6-29(18)11-16)22(4-5-23)14-30(15-22)20-19(32-3)10-24-21(27-20)26-17-9-25-28(2)12-17/h9-10,12,16,18H,4,6-8,11,13-15H2,1-3H3,(H,24,26,27)/t16-,18+/m1/s1
InChIKeyISMIWJXHLHWWBF-AEFFLSMTSA-N
MW437.55 g/mol
LogP1.46
Rot. Bonds6

About 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

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 (PubChem CID 176723592) has the molecular formula C22H31N9O and a molecular weight of 437.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176723592
Molecular FormulaC22H31N9O
Molecular Weight437.55 g/mol
Exact Mass437.27
IUPAC Name2-[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
SMILESCOc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN3C[C@H](C)C[C@H]3C2)C1
InChIInChI=1S/C22H31N9O/c1-16-8-18-13-31(7-6-29(18)11-16)22(4-5-23)14-30(15-22)20-19(32-3)10-24-21(27-20)26-17-9-25-28(2)12-17/h9-10,12,16,18H,4,6-8,11,13-15H2,1-3H3,(H,24,26,27)/t16-,18+/m1/s1
InChIKeyISMIWJXHLHWWBF-AEFFLSMTSA-N
XLogP1.46
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 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

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
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-[(4aR,6R)-6-fluoro-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 176723652
2-[3-[(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 176723844
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-[(7R,8aS)-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 171839471
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
2-[3-[(4aS)-6,6-dimethyl-1,3,4,4a,5,7-hexahydropyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723535
2-[3-[(8aS)-7,7-dimethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723538
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN3C[C@H](C)C[C@H]3C2)C1.
What is the InChIKey of 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?
The InChIKey is ISMIWJXHLHWWBF-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H31N9O/c1-16-8-18-13-31(7-6-29(18)11-16)22(4-5-23)14-30(15-22)20-19(32-3)10-24-21(27-20)26-17-9-25-28(2)12-17/h9-10,12,16,18H,4,6-8,11,13-15H2,1-3H3,(H,24,26,27)/t16-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 437.55 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176723592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).