N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C25H24N6O2S — CID 118728350

IUPACN-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccncn2)n1
InChIInChI=1S/C25H24N6O2S/c1-15-17(19-13-31(2)25(33)23(28-19)30-22-10-11-26-14-27-22)7-5-8-18(15)29-24(32)21-12-16-6-3-4-9-20(16)34-21/h5,7-8,10-14H,3-4,6,9H2,1-2H3,(H,29,32)(H,26,27,28,30)
InChIKeyYJIJNQXINBEVOP-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.48
Rot. Bonds5

About N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 118728350) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID118728350
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC NameN-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccncn2)n1
InChIInChI=1S/C25H24N6O2S/c1-15-17(19-13-31(2)25(33)23(28-19)30-22-10-11-26-14-27-22)7-5-8-18(15)29-24(32)21-12-16-6-3-4-9-20(16)34-21/h5,7-8,10-14H,3-4,6,9H2,1-2H3,(H,29,32)(H,26,27,28,30)
InChIKeyYJIJNQXINBEVOP-UHFFFAOYSA-N
XLogP4.48
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

8-ethyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328648
Benzothienopyrimidinone deriv., 16b
CID 135927964
N-[1-[[(2R)-1-oxo-1-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 10122346
2-[2-(Hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044297
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492945
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492955
8-methyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328638
Pyrrolo[2,3-d]pyrimidine derivative 30
CID 71230726
6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237169
4-(4-Methyl-3-oxo-3,4-dihydro-pyrido[2,3-b]pyrazin-2-ylamino)-N-thiophen-2-ylmethyl-benzamide
CID 11200159
N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24968331
N-(2-aminophenyl)-4-((4-(thiophen-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570892

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 118728350) is N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccncn2)n1.
What is the InChIKey of N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YJIJNQXINBEVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-15-17(19-13-31(2)25(33)23(28-19)30-22-10-11-26-14-27-22)7-5-8-18(15)29-24(32)21-12-16-6-3-4-9-20(16)34-21/h5,7-8,10-14H,3-4,6,9H2,1-2H3,(H,29,32)(H,26,27,28,30).
What are the key properties of N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118728350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).