2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile

C24H35ClN8S — CID 170709330

IUPAC2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile
SMILESCCC1(CC)C[C@H]2CN([C@@H]3CN(c4nc(NC5CC(C)=NS5)ncc4Cl)[C@H]3CC#N)CCN2C1
InChIInChI=1S/C24H35ClN8S/c1-4-24(5-2)11-17-13-31(8-9-32(17)15-24)20-14-33(19(20)6-7-26)22-18(25)12-27-23(29-22)28-21-10-16(3)30-34-21/h12,17,19-21H,4-6,8-11,13-15H2,1-3H3,(H,27,28,29)/t17-,19-,20+,21?/m0/s1
InChIKeyGNVXJEKXVGKKAY-YBVXAUJNSA-N
MW503.12 g/mol
LogP4.05
Rot. Bonds7

About 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile

2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile (PubChem CID 170709330) has the molecular formula C24H35ClN8S and a molecular weight of 503.12 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile
PubChem CID170709330
Molecular FormulaC24H35ClN8S
Molecular Weight503.12 g/mol
Exact Mass502.24
IUPAC Name2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile
SMILESCCC1(CC)C[C@H]2CN([C@@H]3CN(c4nc(NC5CC(C)=NS5)ncc4Cl)[C@H]3CC#N)CCN2C1
InChIInChI=1S/C24H35ClN8S/c1-4-24(5-2)11-17-13-31(8-9-32(17)15-24)20-14-33(19(20)6-7-26)22-18(25)12-27-23(29-22)28-21-10-16(3)30-34-21/h12,17,19-21H,4-6,8-11,13-15H2,1-3H3,(H,27,28,29)/t17-,19-,20+,21?/m0/s1
InChIKeyGNVXJEKXVGKKAY-YBVXAUJNSA-N
XLogP4.05
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.12
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile with MolForge

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Related Compounds

2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723705

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile (CID 170709330) is 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile is CCC1(CC)C[C@H]2CN([C@@H]3CN(c4nc(NC5CC(C)=NS5)ncc4Cl)[C@H]3CC#N)CCN2C1.
What is the InChIKey of 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile?
The InChIKey is GNVXJEKXVGKKAY-YBVXAUJNSA-N. The full InChI is InChI=1S/C24H35ClN8S/c1-4-24(5-2)11-17-13-31(8-9-32(17)15-24)20-14-33(19(20)6-7-26)22-18(25)12-27-23(29-22)28-21-10-16(3)30-34-21/h12,17,19-21H,4-6,8-11,13-15H2,1-3H3,(H,27,28,29)/t17-,19-,20+,21?/m0/s1.
What are the key properties of 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile?
2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile has a molecular weight of 503.12 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile is sourced from PubChem (CID 170709330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).