2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

C28H32FN7OS — CID 164709896

IUPAC2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
SMILESCc1c(-c2nc(Nc3ccc(N4C[C@@H]5CN(C)C[C@H]5C4)cn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12
InChIInChI=1S/C28H32FN7OS/c1-15(2)20-14-35(5)27(37)23-16(3)25(38-26(20)23)24-21(29)9-31-28(33-24)32-22-7-6-19(8-30-22)36-12-17-10-34(4)11-18(17)13-36/h6-9,14-15,17-18H,10-13H2,1-5H3,(H,30,31,32,33)/t17-,18-/m0/s1
InChIKeyWXIVVEQQTKTGDI-ROUUACIJSA-N
MW533.68 g/mol
LogP4.76
Rot. Bonds5

About 2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (PubChem CID 164709896) has the molecular formula C28H32FN7OS and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
PubChem CID164709896
Molecular FormulaC28H32FN7OS
Molecular Weight533.68 g/mol
Exact Mass533.24
IUPAC Name2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
SMILESCc1c(-c2nc(Nc3ccc(N4C[C@@H]5CN(C)C[C@H]5C4)cn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12
InChIInChI=1S/C28H32FN7OS/c1-15(2)20-14-35(5)27(37)23-16(3)25(38-26(20)23)24-21(29)9-31-28(33-24)32-22-7-6-19(8-30-22)36-12-17-10-34(4)11-18(17)13-36/h6-9,14-15,17-18H,10-13H2,1-5H3,(H,30,31,32,33)/t17-,18-/m0/s1
InChIKeyWXIVVEQQTKTGDI-ROUUACIJSA-N
XLogP4.76
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[5-fluoro-2-[[5-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709751
2-[2-[[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709822
2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709889
2-[5-fluoro-2-[[5-(1-propan-2-ylpyrrolidin-3-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709938
2-[5-fluoro-2-[[5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709802
2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709924
2-[5-fluoro-2-[[5-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 164928380
2-[5-fluoro-2-[[5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 164928347
4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 164709719
N-[5-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859766
5-[5-fluoro-2-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 175582344
N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-propan-2-ylthieno[3,2-b]pyridin-2-yl)pyrimidin-2-amine
CID 164709853

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (CID 164709896) is 2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is Cc1c(-c2nc(Nc3ccc(N4C[C@@H]5CN(C)C[C@H]5C4)cn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12.
What is the InChIKey of 2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
The InChIKey is WXIVVEQQTKTGDI-ROUUACIJSA-N. The full InChI is InChI=1S/C28H32FN7OS/c1-15(2)20-14-35(5)27(37)23-16(3)25(38-26(20)23)24-21(29)9-31-28(33-24)32-22-7-6-19(8-30-22)36-12-17-10-34(4)11-18(17)13-36/h6-9,14-15,17-18H,10-13H2,1-5H3,(H,30,31,32,33)/t17-,18-/m0/s1.
What are the key properties of 2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one has a molecular weight of 533.68 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 164709896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).