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

C22H30N8S — CID 176723516

IUPAC2-[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
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN5C[C@H](C)C[C@H]5C4)C3)n2)sn1
InChIInChI=1S/C22H30N8S/c1-15-8-18-12-30(7-6-28(18)11-15)22(4-5-23)13-29(14-22)20-16(2)10-24-21(26-20)25-19-9-17(3)27-31-19/h9-10,15,18H,4,6-8,11-14H2,1-3H3,(H,24,25,26)/t15-,18+/m1/s1
InChIKeyPHNGTWYUZQKDLO-QAPCUYQASA-N
MW438.61 g/mol
LogP2.79
Rot. Bonds5

About 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

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 (PubChem CID 176723516) has the molecular formula C22H30N8S and a molecular weight of 438.61 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-methyl-2-[(3-methyl-1,2-thiazol-5-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-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723516
Molecular FormulaC22H30N8S
Molecular Weight438.61 g/mol
Exact Mass438.23
IUPAC Name2-[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
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN5C[C@H](C)C[C@H]5C4)C3)n2)sn1
InChIInChI=1S/C22H30N8S/c1-15-8-18-12-30(7-6-28(18)11-15)22(4-5-23)13-29(14-22)20-16(2)10-24-21(26-20)25-19-9-17(3)27-31-19/h9-10,15,18H,4,6-8,11-14H2,1-3H3,(H,24,25,26)/t15-,18+/m1/s1
InChIKeyPHNGTWYUZQKDLO-QAPCUYQASA-N
XLogP2.79
TPSA84.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-(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-(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-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723872
2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723640
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-[(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-[(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-[(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-[1-(2-chloro-5-methylpyrimidin-4-yl)-3-(7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)azetidin-3-yl]acetonitrile
CID 171839462
2-[3-[(8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(2-chloro-5-methylpyrimidin-4-yl)azetidin-3-yl]acetonitrile
CID 176723552

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-methyl-2-[(3-methyl-1,2-thiazol-5-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-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723516) is 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.
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-methyl-2-[(3-methyl-1,2-thiazol-5-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-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN5C[C@H](C)C[C@H]5C4)C3)n2)sn1.
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-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is PHNGTWYUZQKDLO-QAPCUYQASA-N. The full InChI is InChI=1S/C22H30N8S/c1-15-8-18-12-30(7-6-28(18)11-15)22(4-5-23)13-29(14-22)20-16(2)10-24-21(26-20)25-19-9-17(3)27-31-19/h9-10,15,18H,4,6-8,11-14H2,1-3H3,(H,24,25,26)/t15-,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-methyl-2-[(3-methyl-1,2-thiazol-5-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-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 438.61 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).