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

C29H41N7S — CID 176675104

IUPAC2-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
SMILESC=C1CCCN1.CCc1cc(N2CCCC(C)(C)C2)nc(N2CC3(CCCc4sc(N)c(C#N)c43)C2)n1
InChIInChI=1S/C24H32N6S.C5H9N/c1-4-16-11-19(29-10-6-8-23(2,3)13-29)28-22(27-16)30-14-24(15-30)9-5-7-18-20(24)17(12-25)21(26)31-18;1-5-3-2-4-6-5/h11H,4-10,13-15,26H2,1-3H3;6H,1-4H2
InChIKeyNMQAUCVUYZVTSC-UHFFFAOYSA-N
MW519.76 g/mol
LogP5.16
Rot. Bonds3

About 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

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 (PubChem CID 176675104) has the molecular formula C29H41N7S and a molecular weight of 519.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID176675104
Molecular FormulaC29H41N7S
Molecular Weight519.76 g/mol
Exact Mass519.31
IUPAC Name2-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
SMILESC=C1CCCN1.CCc1cc(N2CCCC(C)(C)C2)nc(N2CC3(CCCc4sc(N)c(C#N)c43)C2)n1
InChIInChI=1S/C24H32N6S.C5H9N/c1-4-16-11-19(29-10-6-8-23(2,3)13-29)28-22(27-16)30-14-24(15-30)9-5-7-18-20(24)17(12-25)21(26)31-18;1-5-3-2-4-6-5/h11H,4-10,13-15,26H2,1-3H3;6H,1-4H2
InChIKeyNMQAUCVUYZVTSC-UHFFFAOYSA-N
XLogP5.16
TPSA94.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(4S)-2,2'-diamino-1'-[2-(1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
CID 168910683
(5R)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97155022
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-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
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
(4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833841
(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
2-amino-4-[3-[6-(4-cyclopropylpiperazin-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 168833795
(4S)-2-amino-4-methyl-4-[3-[2-[(6-methyl-6-azaspiro[3.4]octan-2-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833659
(5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile
CID 168910255
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCCN1.CCc1cc(N2CCCC(C)(C)C2)nc(N2CC3(CCCc4sc(N)c(C#N)c43)C2)n1.
What is the InChIKey of 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?
The InChIKey is NMQAUCVUYZVTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6S.C5H9N/c1-4-16-11-19(29-10-6-8-23(2,3)13-29)28-22(27-16)30-14-24(15-30)9-5-7-18-20(24)17(12-25)21(26)31-18;1-5-3-2-4-6-5/h11H,4-10,13-15,26H2,1-3H3;6H,1-4H2.
What are the key properties of 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?
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 has a molecular weight of 519.76 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176675104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).