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

C23H32N8S — CID 168909412

IUPACN-[(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
SMILES[H]/N=C(\c1nccc(N2CCCNCC2)n1)N(C)[C@@H](C)C1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C23H32N8S/c1-15(23(2)8-4-6-17-19(23)16(14-24)21(26)32-17)30(3)20(25)22-28-10-7-18(29-22)31-12-5-9-27-11-13-31/h7,10,15,25,27H,4-6,8-9,11-13,26H2,1-3H3/b25-20+/t15-,23?/m0/s1
InChIKeyGLJKWMIZYCKMQI-LUGJYPCPSA-N
MW452.63 g/mol
LogP2.73
Rot. Bonds4

About 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

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 (PubChem CID 168909412) has the molecular formula C23H32N8S and a molecular weight of 452.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID168909412
Molecular FormulaC23H32N8S
Molecular Weight452.63 g/mol
Exact Mass452.25
IUPAC NameN-[(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
SMILES[H]/N=C(\c1nccc(N2CCCNCC2)n1)N(C)[C@@H](C)C1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C23H32N8S/c1-15(23(2)8-4-6-17-19(23)16(14-24)21(26)32-17)30(3)20(25)22-28-10-7-18(29-22)31-12-5-9-27-11-13-31/h7,10,15,25,27H,4-6,8-9,11-13,26H2,1-3H3/b25-20+/t15-,23?/m0/s1
InChIKeyGLJKWMIZYCKMQI-LUGJYPCPSA-N
XLogP2.73
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 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
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
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
2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833455
2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162375988
(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
(4S)-2-amino-3-cyano-4-methyl-N-[2-[(2S)-2,5,5-trimethyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 170183993
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-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
2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910302
[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
2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 170458973

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\c1nccc(N2CCCNCC2)n1)N(C)[C@@H](C)C1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 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?
The InChIKey is GLJKWMIZYCKMQI-LUGJYPCPSA-N. The full InChI is InChI=1S/C23H32N8S/c1-15(23(2)8-4-6-17-19(23)16(14-24)21(26)32-17)30(3)20(25)22-28-10-7-18(29-22)31-12-5-9-27-11-13-31/h7,10,15,25,27H,4-6,8-9,11-13,26H2,1-3H3/b25-20+/t15-,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.63 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168909412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).