N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C29H29N5O2S — CID 24859527

IUPACN-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccnc(Nc2ccc(C(=O)N(C)C)cc2)n1
InChIInChI=1S/C29H29N5O2S/c1-18-22(8-6-9-23(18)32-27(35)26-17-20-7-4-5-10-25(20)37-26)24-15-16-30-29(33-24)31-21-13-11-19(12-14-21)28(36)34(2)3/h6,8-9,11-17H,4-5,7,10H2,1-3H3,(H,32,35)(H,30,31,33)
InChIKeyCTEGIGSTNXQJQK-UHFFFAOYSA-N
MW511.65 g/mol
LogP6.09
Rot. Bonds6

About N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 24859527) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID24859527
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC NameN-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccnc(Nc2ccc(C(=O)N(C)C)cc2)n1
InChIInChI=1S/C29H29N5O2S/c1-18-22(8-6-9-23(18)32-27(35)26-17-20-7-4-5-10-25(20)37-26)24-15-16-30-29(33-24)31-21-13-11-19(12-14-21)28(36)34(2)3/h6,8-9,11-17H,4-5,7,10H2,1-3H3,(H,32,35)(H,30,31,33)
InChIKeyCTEGIGSTNXQJQK-UHFFFAOYSA-N
XLogP6.09
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[2-methyl-3-[2-[4-[methyl(propan-2-yl)carbamoyl]anilino]pyrimidin-4-yl]phenyl]benzamide
CID 24859531
N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 32626824
N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010
N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 143781070
N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 59740578
N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;ethane
CID 143781058
N-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonylamino)phenyl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
CID 139573067
N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(4-propylpiperazin-1-yl)anilino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 71122000
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
4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide
CID 69269219
N,N,4-trimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazole-5-carboxamide
CID 17250058

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 24859527) is N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccnc(Nc2ccc(C(=O)N(C)C)cc2)n1.
What is the InChIKey of N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is CTEGIGSTNXQJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-18-22(8-6-9-23(18)32-27(35)26-17-20-7-4-5-10-25(20)37-26)24-15-16-30-29(33-24)31-21-13-11-19(12-14-21)28(36)34(2)3/h6,8-9,11-17H,4-5,7,10H2,1-3H3,(H,32,35)(H,30,31,33).
What are the key properties of N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24859527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).