N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

C72H75N15O6S3 — CID 157437469

IUPACN-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N(C)Cc4ccccc4)cs3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3cc(C(=O)NCc4ccncc4)cs3)n2)c1.CCN1CCN(CNC(=O)c2csc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)c2)CC1
InChIInChI=1S/C25H24N4O2S.C24H30N6O2S.C23H21N5O2S/c1-17(30)19-9-6-10-21(13-19)27-25-26-12-11-22(28-25)23-14-20(16-32-23)24(31)29(2)15-18-7-4-3-5-8-18;1-3-29-9-11-30(12-10-29)16-26-23(32)19-14-22(33-15-19)21-7-8-25-24(28-21)27-20-6-4-5-18(13-20)17(2)31;1-15(29)17-3-2-4-19(11-17)27-23-25-10-7-20(28-23)21-12-18(14-31-21)22(30)26-13-16-5-8-24-9-6-16/h3-14,16-17,30H,15H2,1-2H3,(H,26,27,28);4-8,13-15,17,31H,3,9-12,16H2,1-2H3,(H,26,32)(H,25,27,28);2-12,14-15,29H,13H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyBRGWAFGXMYTRSG-UHFFFAOYSA-N
MW1342.69 g/mol
LogP12.93
Rot. Bonds22

About N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide (PubChem CID 157437469) has the molecular formula C72H75N15O6S3 and a molecular weight of 1342.69 g/mol. Its IUPAC name is N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
PubChem CID157437469
Molecular FormulaC72H75N15O6S3
Molecular Weight1342.69 g/mol
Exact Mass1341.52
IUPAC NameN-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N(C)Cc4ccccc4)cs3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3cc(C(=O)NCc4ccncc4)cs3)n2)c1.CCN1CCN(CNC(=O)c2csc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)c2)CC1
InChIInChI=1S/C25H24N4O2S.C24H30N6O2S.C23H21N5O2S/c1-17(30)19-9-6-10-21(13-19)27-25-26-12-11-22(28-25)23-14-20(16-32-23)24(31)29(2)15-18-7-4-3-5-8-18;1-3-29-9-11-30(12-10-29)16-26-23(32)19-14-22(33-15-19)21-7-8-25-24(28-21)27-20-6-4-5-18(13-20)17(2)31;1-15(29)17-3-2-4-19(11-17)27-23-25-10-7-20(28-23)21-12-18(14-31-21)22(30)26-13-16-5-8-24-9-6-16/h3-14,16-17,30H,15H2,1-2H3,(H,26,27,28);4-8,13-15,17,31H,3,9-12,16H2,1-2H3,(H,26,32)(H,25,27,28);2-12,14-15,29H,13H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyBRGWAFGXMYTRSG-UHFFFAOYSA-N
XLogP12.93
TPSA272.00 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001342.69
LogP ≤ 512.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide with MolForge

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Related Compounds

2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-3-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
CID 11341026
2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
CID 11409458
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide
CID 16666699
(4-Ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone
CID 58110352
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
CID 59468359
[5-[2-[3-(1-Hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone
CID 59468376
[5-[2-[3-(1-Hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 59468409
[5-[2-[3-(1-Hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-morpholin-4-ylmethanone
CID 59468422
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 59468430
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59468435
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
CID 59468445
N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59468461

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide?
The IUPAC name of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide (CID 157437469) is N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide?
The canonical SMILES for N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide is CC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N(C)Cc4ccccc4)cs3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3cc(C(=O)NCc4ccncc4)cs3)n2)c1.CCN1CCN(CNC(=O)c2csc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)c2)CC1.
What is the InChIKey of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide?
The InChIKey is BRGWAFGXMYTRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S.C24H30N6O2S.C23H21N5O2S/c1-17(30)19-9-6-10-21(13-19)27-25-26-12-11-22(28-25)23-14-20(16-32-23)24(31)29(2)15-18-7-4-3-5-8-18;1-3-29-9-11-30(12-10-29)16-26-23(32)19-14-22(33-15-19)21-7-8-25-24(28-21)27-20-6-4-5-18(13-20)17(2)31;1-15(29)17-3-2-4-19(11-17)27-23-25-10-7-20(28-23)21-12-18(14-31-21)22(30)26-13-16-5-8-24-9-6-16/h3-14,16-17,30H,15H2,1-2H3,(H,26,27,28);4-8,13-15,17,31H,3,9-12,16H2,1-2H3,(H,26,32)(H,25,27,28);2-12,14-15,29H,13H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide?
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide has a molecular weight of 1342.69 g/mol, XLogP of 12.93, 22 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide is sourced from PubChem (CID 157437469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).