(8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one

C27H31FN8OS — CID 164709796

IUPAC(8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one
SMILESCc1c(-c2nc(Nc3ccc(C4CC[C@H]5CN(C)C(=O)CN45)cn3)ncc2F)sc2c1nc(C)n2C(C)C
InChIInChI=1S/C27H31FN8OS/c1-14(2)36-16(4)31-23-15(3)25(38-26(23)36)24-19(28)11-30-27(33-24)32-21-9-6-17(10-29-21)20-8-7-18-12-34(5)22(37)13-35(18)20/h6,9-11,14,18,20H,7-8,12-13H2,1-5H3,(H,29,30,32,33)/t18-,20?/m0/s1
InChIKeyFVEOQMSJTRDUFE-LROBGIAVSA-N
MW534.67 g/mol
LogP5.01
Rot. Bonds5

About (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one

(8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one (PubChem CID 164709796) has the molecular formula C27H31FN8OS and a molecular weight of 534.67 g/mol. Its IUPAC name is (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one
PubChem CID164709796
Molecular FormulaC27H31FN8OS
Molecular Weight534.67 g/mol
Exact Mass534.23
IUPAC Name(8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one
SMILESCc1c(-c2nc(Nc3ccc(C4CC[C@H]5CN(C)C(=O)CN45)cn3)ncc2F)sc2c1nc(C)n2C(C)C
InChIInChI=1S/C27H31FN8OS/c1-14(2)36-16(4)31-23-15(3)25(38-26(23)36)24-19(28)11-30-27(33-24)32-21-9-6-17(10-29-21)20-8-7-18-12-34(5)22(37)13-35(18)20/h6,9-11,14,18,20H,7-8,12-13H2,1-5H3,(H,29,30,32,33)/t18-,20?/m0/s1
InChIKeyFVEOQMSJTRDUFE-LROBGIAVSA-N
XLogP5.01
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one?
The IUPAC name of (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one (CID 164709796) is (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one?
The canonical SMILES for (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one is Cc1c(-c2nc(Nc3ccc(C4CC[C@H]5CN(C)C(=O)CN45)cn3)ncc2F)sc2c1nc(C)n2C(C)C.
What is the InChIKey of (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one?
The InChIKey is FVEOQMSJTRDUFE-LROBGIAVSA-N. The full InChI is InChI=1S/C27H31FN8OS/c1-14(2)36-16(4)31-23-15(3)25(38-26(23)36)24-19(28)11-30-27(33-24)32-21-9-6-17(10-29-21)20-8-7-18-12-34(5)22(37)13-35(18)20/h6,9-11,14,18,20H,7-8,12-13H2,1-5H3,(H,29,30,32,33)/t18-,20?/m0/s1.
What are the key properties of (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one?
(8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one has a molecular weight of 534.67 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-6-[6-[[4-(2,6-dimethyl-3-propan-2-ylthieno[2,3-d]imidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one is sourced from PubChem (CID 164709796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).