(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

C24H32N8OS — CID 170183993

IUPAC(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
SMILES[H]/N=C(/NC(=O)[C@@]1(C)CCCc2sc(N)c(C#N)c21)c1ccnc(N2CCC(C)(C)NC[C@@H]2C)n1
InChIInChI=1S/C24H32N8OS/c1-14-13-29-23(2,3)9-11-32(14)22-28-10-7-16(30-22)19(26)31-21(33)24(4)8-5-6-17-18(24)15(12-25)20(27)34-17/h7,10,14,29H,5-6,8-9,11,13,27H2,1-4H3,(H2,26,31,33)/t14-,24-/m0/s1
InChIKeyCLLAMJLXTYRUCS-BSEYFRJRSA-N
MW480.64 g/mol
LogP2.69
Rot. Bonds3

About (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

(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 (PubChem CID 170183993) has the molecular formula C24H32N8OS and a molecular weight of 480.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170183993
Molecular FormulaC24H32N8OS
Molecular Weight480.64 g/mol
Exact Mass480.24
IUPAC Name(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
SMILES[H]/N=C(/NC(=O)[C@@]1(C)CCCc2sc(N)c(C#N)c21)c1ccnc(N2CCC(C)(C)NC[C@@H]2C)n1
InChIInChI=1S/C24H32N8OS/c1-14-13-29-23(2,3)9-11-32(14)22-28-10-7-16(30-22)19(26)31-21(33)24(4)8-5-6-17-18(24)15(12-25)20(27)34-17/h7,10,14,29H,5-6,8-9,11,13,27H2,1-4H3,(H2,26,31,33)/t14-,24-/m0/s1
InChIKeyCLLAMJLXTYRUCS-BSEYFRJRSA-N
XLogP2.69
TPSA143.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376059
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-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
tert-butyl (3S)-4-[2-[N-[(4S)-2,3-diamino-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]carbamimidoyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate
CID 170183971
(3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
CID 168910318
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
[C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium
CID 162375722
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
(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-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162375988

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(/NC(=O)[C@@]1(C)CCCc2sc(N)c(C#N)c21)c1ccnc(N2CCC(C)(C)NC[C@@H]2C)n1.
What is the InChIKey of (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?
The InChIKey is CLLAMJLXTYRUCS-BSEYFRJRSA-N. The full InChI is InChI=1S/C24H32N8OS/c1-14-13-29-23(2,3)9-11-32(14)22-28-10-7-16(30-22)19(26)31-21(33)24(4)8-5-6-17-18(24)15(12-25)20(27)34-17/h7,10,14,29H,5-6,8-9,11,13,27H2,1-4H3,(H2,26,31,33)/t14-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.64 g/mol, XLogP of 2.69, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170183993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).