2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C30H39N7O2S2 — CID 175968942

IUPAC2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC[C@H](Oc1nc(-c2cc(C3(C)CCCc4sc(N)c(C#N)c43)sn2)cc(N2CCC[C@@](C)(O)C2)n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H39N7O2S2/c1-18(22-8-6-12-36(22)4)39-28-33-20(15-25(34-28)37-13-7-10-29(2,38)17-37)21-14-24(41-35-21)30(3)11-5-9-23-26(30)19(16-31)27(32)40-23/h14-15,18,22,38H,5-13,17,32H2,1-4H3/t18-,22-,29+,30?/m0/s1
InChIKeyHMEGERHACXHDLS-IFQQPYDSSA-N
MW593.82 g/mol
LogP4.97
Rot. Bonds6

About 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 175968942) has the molecular formula C30H39N7O2S2 and a molecular weight of 593.82 g/mol. Its IUPAC name is 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID175968942
Molecular FormulaC30H39N7O2S2
Molecular Weight593.82 g/mol
Exact Mass593.26
IUPAC Name2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC[C@H](Oc1nc(-c2cc(C3(C)CCCc4sc(N)c(C#N)c43)sn2)cc(N2CCC[C@@](C)(O)C2)n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H39N7O2S2/c1-18(22-8-6-12-36(22)4)39-28-33-20(15-25(34-28)37-13-7-10-29(2,38)17-37)21-14-24(41-35-21)30(3)11-5-9-23-26(30)19(16-31)27(32)40-23/h14-15,18,22,38H,5-13,17,32H2,1-4H3/t18-,22-,29+,30?/m0/s1
InChIKeyHMEGERHACXHDLS-IFQQPYDSSA-N
XLogP4.97
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.82
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile 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

(4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 162494824
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-thiadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 176803127
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833855
(4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833444
5-[6-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 175968923
(4S)-2-amino-4-[3-[6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833836
[C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium
CID 162376227
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833507
(7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168909777
tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162494768
(4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 168833499
tert-butyl (2S)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 168833410

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 175968942) is 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C[C@H](Oc1nc(-c2cc(C3(C)CCCc4sc(N)c(C#N)c43)sn2)cc(N2CCC[C@@](C)(O)C2)n1)[C@@H]1CCCN1C.
What is the InChIKey of 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is HMEGERHACXHDLS-IFQQPYDSSA-N. The full InChI is InChI=1S/C30H39N7O2S2/c1-18(22-8-6-12-36(22)4)39-28-33-20(15-25(34-28)37-13-7-10-29(2,38)17-37)21-14-24(41-35-21)30(3)11-5-9-23-26(30)19(16-31)27(32)40-23/h14-15,18,22,38H,5-13,17,32H2,1-4H3/t18-,22-,29+,30?/m0/s1.
What are the key properties of 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 593.82 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2-thiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175968942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).