(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

C25H28F3N7OS — CID 168910683

IUPAC(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
SMILESN#Cc1c(N)sc2c1[C@]1(CCCC(C(=O)c3cc(C(F)(F)F)nc(N4CCCNCC4)n3)=C1N)CCC2
InChIInChI=1S/C25H28F3N7OS/c26-25(27,28)18-12-16(33-23(34-18)35-10-3-8-32-9-11-35)20(36)14-4-1-6-24(21(14)30)7-2-5-17-19(24)15(13-29)22(31)37-17/h12,32H,1-11,30-31H2/t24-/m0/s1
InChIKeyABVOVYAHXMEUNJ-DEOSSOPVSA-N
MW531.61 g/mol
LogP3.66
Rot. Bonds3

About (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

(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 (PubChem CID 168910683) has the molecular formula C25H28F3N7OS and a molecular weight of 531.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168910683
Molecular FormulaC25H28F3N7OS
Molecular Weight531.61 g/mol
Exact Mass531.20
IUPAC Name(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
SMILESN#Cc1c(N)sc2c1[C@]1(CCCC(C(=O)c3cc(C(F)(F)F)nc(N4CCCNCC4)n3)=C1N)CCC2
InChIInChI=1S/C25H28F3N7OS/c26-25(27,28)18-12-16(33-23(34-18)35-10-3-8-32-9-11-35)20(36)14-4-1-6-24(21(14)30)7-2-5-17-19(24)15(13-29)22(31)37-17/h12,32H,1-11,30-31H2/t24-/m0/s1
InChIKeyABVOVYAHXMEUNJ-DEOSSOPVSA-N
XLogP3.66
TPSA133.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850708
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
2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376102
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
N-[(1S)-1-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)ethyl]-4-(1,4-diazepan-1-yl)-N-methylpyrimidine-2-carboximidamide
CID 168909412
N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide
CID 174073240
(4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
CID 168910456
2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162375983
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
acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane
CID 168909517

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#Cc1c(N)sc2c1[C@]1(CCCC(C(=O)c3cc(C(F)(F)F)nc(N4CCCNCC4)n3)=C1N)CCC2.
What is the InChIKey of (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?
The InChIKey is ABVOVYAHXMEUNJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28F3N7OS/c26-25(27,28)18-12-16(33-23(34-18)35-10-3-8-32-9-11-35)20(36)14-4-1-6-24(21(14)30)7-2-5-17-19(24)15(13-29)22(31)37-17/h12,32H,1-11,30-31H2/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.61 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168910683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).