N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

C29H39N7O2S — CID 168910264

IUPACN'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILESCCC/C(C(=O)[C@H]1CCCc2sc(/N=C/N(C)C)c(C#N)c21)=C(/N)c1ccnc(OCC2(C)CCCN2C)n1
InChIInChI=1S/C29H39N7O2S/c1-6-9-20(25(31)22-12-14-32-28(34-22)38-17-29(2)13-8-15-36(29)5)26(37)19-10-7-11-23-24(19)21(16-30)27(39-23)33-18-35(3)4/h12,14,18-19H,6-11,13,15,17,31H2,1-5H3/b25-20-,33-18+/t19-,29?/m0/s1
InChIKeyGUAQGZLVPLZNHY-ZMRTXWTASA-N
MW549.75 g/mol
LogP4.65
Rot. Bonds10

About N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 168910264) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
PubChem CID168910264
Molecular FormulaC29H39N7O2S
Molecular Weight549.75 g/mol
Exact Mass549.29
IUPAC NameN'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILESCCC/C(C(=O)[C@H]1CCCc2sc(/N=C/N(C)C)c(C#N)c21)=C(/N)c1ccnc(OCC2(C)CCCN2C)n1
InChIInChI=1S/C29H39N7O2S/c1-6-9-20(25(31)22-12-14-32-28(34-22)38-17-29(2)13-8-15-36(29)5)26(37)19-10-7-11-23-24(19)21(16-30)27(39-23)33-18-35(3)4/h12,14,18-19H,6-11,13,15,17,31H2,1-5H3/b25-20-,33-18+/t19-,29?/m0/s1
InChIKeyGUAQGZLVPLZNHY-ZMRTXWTASA-N
XLogP4.65
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.75
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide
CID 168910301
(4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168909606
N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 174109228
(4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910116
tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178012310
(4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 174073470
3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide
CID 174073485
(4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168911049
(4S)-2-amino-4-[(Z)-1-amino-2-[9-(3-methoxycyclobutyl)-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxopurine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 172612641
3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid
CID 168910298
2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 162376007

Frequently Asked Questions

What is the IUPAC name of N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 168910264) is N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is CCC/C(C(=O)[C@H]1CCCc2sc(/N=C/N(C)C)c(C#N)c21)=C(/N)c1ccnc(OCC2(C)CCCN2C)n1.
What is the InChIKey of N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is GUAQGZLVPLZNHY-ZMRTXWTASA-N. The full InChI is InChI=1S/C29H39N7O2S/c1-6-9-20(25(31)22-12-14-32-28(34-22)38-17-29(2)13-8-15-36(29)5)26(37)19-10-7-11-23-24(19)21(16-30)27(39-23)33-18-35(3)4/h12,14,18-19H,6-11,13,15,17,31H2,1-5H3/b25-20-,33-18+/t19-,29?/m0/s1.
What are the key properties of N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 549.75 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 168910264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).