N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide

C34H39N5OS — CID 89291651

IUPACN-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide
SMILESC=C(c1ccc(Nc2nccc(-c3cccc(NC(=O)C4CC5=C(CCCC5)S4)c3C)n2)cc1)N1CCC(C)CC1
InChIInChI=1S/C34H39N5OS/c1-22-16-19-39(20-17-22)24(3)25-11-13-27(14-12-25)36-34-35-18-15-30(38-34)28-8-6-9-29(23(28)2)37-33(40)32-21-26-7-4-5-10-31(26)41-32/h6,8-9,11-15,18,22,32H,3-5,7,10,16-17,19-21H2,1-2H3,(H,37,40)(H,35,36,38)
InChIKeyGJEZZKDPOXSTKK-UHFFFAOYSA-N
MW565.79 g/mol
LogP8.17
Rot. Bonds7

About N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide

N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide (PubChem CID 89291651) has the molecular formula C34H39N5OS and a molecular weight of 565.79 g/mol. Its IUPAC name is N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide
PubChem CID89291651
Molecular FormulaC34H39N5OS
Molecular Weight565.79 g/mol
Exact Mass565.29
IUPAC NameN-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide
SMILESC=C(c1ccc(Nc2nccc(-c3cccc(NC(=O)C4CC5=C(CCCC5)S4)c3C)n2)cc1)N1CCC(C)CC1
InChIInChI=1S/C34H39N5OS/c1-22-16-19-39(20-17-22)24(3)25-11-13-27(14-12-25)36-34-35-18-15-30(38-34)28-8-6-9-29(23(28)2)37-33(40)32-21-26-7-4-5-10-31(26)41-32/h6,8-9,11-15,18,22,32H,3-5,7,10,16-17,19-21H2,1-2H3,(H,37,40)(H,35,36,38)
InChIKeyGJEZZKDPOXSTKK-UHFFFAOYSA-N
XLogP8.17
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.79
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24859527
[4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68872034
3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide
CID 68871427
4-tert-butyl-N-[2-methyl-3-[2-[4-[methyl(propan-2-yl)carbamoyl]anilino]pyrimidin-4-yl]phenyl]benzamide
CID 24859531
[2-(3-methylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299212
2-methyl-3-[2-[4-(propan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]benzamide
CID 68870589
3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide
CID 69267186
N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide
CID 69110320
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299223
ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 155688953
[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299236
CID 172570416
CID 172570416

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide (CID 89291651) is N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide is C=C(c1ccc(Nc2nccc(-c3cccc(NC(=O)C4CC5=C(CCCC5)S4)c3C)n2)cc1)N1CCC(C)CC1.
What is the InChIKey of N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide?
The InChIKey is GJEZZKDPOXSTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5OS/c1-22-16-19-39(20-17-22)24(3)25-11-13-27(14-12-25)36-34-35-18-15-30(38-34)28-8-6-9-29(23(28)2)37-33(40)32-21-26-7-4-5-10-31(26)41-32/h6,8-9,11-15,18,22,32H,3-5,7,10,16-17,19-21H2,1-2H3,(H,37,40)(H,35,36,38).
What are the key properties of N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide?
N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide has a molecular weight of 565.79 g/mol, XLogP of 8.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[2-[4-[1-(4-methylpiperidin-1-yl)ethenyl]anilino]pyrimidin-4-yl]phenyl]-2,3,4,5,6,7-hexahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 89291651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).