2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine

C36H55N7S — CID 176675106

IUPAC2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine
SMILESC=C(CC(C)(C)C)N1CCCC1C.CCc1nc(N2CCCC(C)(C)C2)cc(N2CC3(CCCc4sc(N)c(C#N)c43)C2)n1
InChIInChI=1S/C24H32N6S.C12H23N/c1-4-18-27-19(29-10-6-8-23(2,3)13-29)11-20(28-18)30-14-24(15-30)9-5-7-17-21(24)16(12-25)22(26)31-17;1-10-7-6-8-13(10)11(2)9-12(3,4)5/h11H,4-10,13-15,26H2,1-3H3;10H,2,6-9H2,1,3-5H3
InChIKeyUDDJIARHJCBODU-UHFFFAOYSA-N
MW617.95 g/mol
LogP7.70
Rot. Bonds5

About 2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine

2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine (PubChem CID 176675106) has the molecular formula C36H55N7S and a molecular weight of 617.95 g/mol. Its IUPAC name is 2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine
PubChem CID176675106
Molecular FormulaC36H55N7S
Molecular Weight617.95 g/mol
Exact Mass617.42
IUPAC Name2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine
SMILESC=C(CC(C)(C)C)N1CCCC1C.CCc1nc(N2CCCC(C)(C)C2)cc(N2CC3(CCCc4sc(N)c(C#N)c43)C2)n1
InChIInChI=1S/C24H32N6S.C12H23N/c1-4-18-27-19(29-10-6-8-23(2,3)13-29)11-20(28-18)30-14-24(15-30)9-5-7-17-21(24)16(12-25)22(26)31-17;1-10-7-6-8-13(10)11(2)9-12(3,4)5/h11H,4-10,13-15,26H2,1-3H3;10H,2,6-9H2,1,3-5H3
InChIKeyUDDJIARHJCBODU-UHFFFAOYSA-N
XLogP7.70
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.95
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine with MolForge

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Related Compounds

2-amino-1'-[4-(3,3-dimethylpiperidin-1-yl)-6-ethylpyrimidin-2-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;2-methylidenepyrrolidine
CID 176675104
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
2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376160
2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376234
(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
tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 168833399
2-amino-4-[3-[6-(4-ethyl-3-methylpiperazin-1-yl)-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833749
2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601515
2-amino-3-cyano-N'-[(Z)-1-(3,3-dimethylpiperidin-1-yl)prop-1-enyl]-N-ethyl-N-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176675141
(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]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 170025479
2-amino-4-[3-[6-(4-ethylpiperazin-1-yl)-4-(3-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833755
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-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine?
The IUPAC name of 2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine (CID 176675106) is 2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine.
What is the SMILES notation for 2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine?
The canonical SMILES for 2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine is C=C(CC(C)(C)C)N1CCCC1C.CCc1nc(N2CCCC(C)(C)C2)cc(N2CC3(CCCc4sc(N)c(C#N)c43)C2)n1.
What is the InChIKey of 2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine?
The InChIKey is UDDJIARHJCBODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6S.C12H23N/c1-4-18-27-19(29-10-6-8-23(2,3)13-29)11-20(28-18)30-14-24(15-30)9-5-7-17-21(24)16(12-25)22(26)31-17;1-10-7-6-8-13(10)11(2)9-12(3,4)5/h11H,4-10,13-15,26H2,1-3H3;10H,2,6-9H2,1,3-5H3.
What are the key properties of 2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine?
2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine has a molecular weight of 617.95 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidin-4-yl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-3-carbonitrile;1-(4,4-dimethylpent-1-en-2-yl)-2-methylpyrrolidine is sourced from PubChem (CID 176675106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).