N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine

C51H49N15OS3 — CID 167694928

IUPACN-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCNC(=O)c1ccc(C(C)Nc2ncnc3sccc23)cc1.Cc1cn(-c2ccc(C(C)Nc3ncnc4sccc34)cc2)cn1.Cc1nc(NC(C)c2ccc(-n3cncn3)cc2)c2ccsc2n1
InChIInChI=1S/C18H17N5S.C17H16N6S.C16H16N4OS/c1-12-9-23(11-21-12)15-5-3-14(4-6-15)13(2)22-17-16-7-8-24-18(16)20-10-19-17;1-11(13-3-5-14(6-4-13)23-10-18-9-19-23)20-16-15-7-8-24-17(15)22-12(2)21-16;1-10(11-3-5-12(6-4-11)15(21)17-2)20-14-13-7-8-22-16(13)19-9-18-14/h3-11,13H,1-2H3,(H,19,20,22);3-11H,1-2H3,(H,20,21,22);3-10H,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyXMVOKRZSLDDAMQ-UHFFFAOYSA-N
MW984.26 g/mol
LogP11.34
Rot. Bonds12

About N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine

N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 167694928) has the molecular formula C51H49N15OS3 and a molecular weight of 984.26 g/mol. Its IUPAC name is N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID167694928
Molecular FormulaC51H49N15OS3
Molecular Weight984.26 g/mol
Exact Mass983.34
IUPAC NameN-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCNC(=O)c1ccc(C(C)Nc2ncnc3sccc23)cc1.Cc1cn(-c2ccc(C(C)Nc3ncnc4sccc34)cc2)cn1.Cc1nc(NC(C)c2ccc(-n3cncn3)cc2)c2ccsc2n1
InChIInChI=1S/C18H17N5S.C17H16N6S.C16H16N4OS/c1-12-9-23(11-21-12)15-5-3-14(4-6-15)13(2)22-17-16-7-8-24-18(16)20-10-19-17;1-11(13-3-5-14(6-4-13)23-10-18-9-19-23)20-16-15-7-8-24-17(15)22-12(2)21-16;1-10(11-3-5-12(6-4-11)15(21)17-2)20-14-13-7-8-22-16(13)19-9-18-14/h3-11,13H,1-2H3,(H,19,20,22);3-11H,1-2H3,(H,20,21,22);3-10H,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyXMVOKRZSLDDAMQ-UHFFFAOYSA-N
XLogP11.34
TPSA191.06 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.26
LogP ≤ 511.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-5-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)imidazo[1,2-a]pyridine-7-carboxamide
CID 145971606
US10100058, Example 338
CID 134539578
US10100058, Example 331
CID 134539643
US10100058, Example 318
CID 134539749
US10100058, Example 155
CID 134539809
US10100058, Example 317
CID 134539832
US10100058, Example 207
CID 134540183
US10100058, Example 337
CID 134540218
1-ethyl-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16593054
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26126881
US10100058, Example 321
CID 134540024
N-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]pyridine-2-carboxamide
CID 58333934

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine (CID 167694928) is N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine is CNC(=O)c1ccc(C(C)Nc2ncnc3sccc23)cc1.Cc1cn(-c2ccc(C(C)Nc3ncnc4sccc34)cc2)cn1.Cc1nc(NC(C)c2ccc(-n3cncn3)cc2)c2ccsc2n1.
What is the InChIKey of N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XMVOKRZSLDDAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S.C17H16N6S.C16H16N4OS/c1-12-9-23(11-21-12)15-5-3-14(4-6-15)13(2)22-17-16-7-8-24-18(16)20-10-19-17;1-11(13-3-5-14(6-4-13)23-10-18-9-19-23)20-16-15-7-8-24-17(15)22-12(2)21-16;1-10(11-3-5-12(6-4-11)15(21)17-2)20-14-13-7-8-22-16(13)19-9-18-14/h3-11,13H,1-2H3,(H,19,20,22);3-11H,1-2H3,(H,20,21,22);3-10H,1-2H3,(H,17,21)(H,18,19,20).
What are the key properties of N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 984.26 g/mol, XLogP of 11.34, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methylimidazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine;N-methyl-4-[1-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide;2-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167694928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).