N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide

C25H27FN6O3S — CID 138707666

IUPACN-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCNCC4)c4ncnc(N)c34)c2F)cc1C
InChIInChI=1S/C25H27FN6O3S/c1-15-12-17(6-7-21(15)35-2)36(33,34)31-20-5-3-4-18(23(20)26)19-13-32(16-8-10-28-11-9-16)25-22(19)24(27)29-14-30-25/h3-7,12-14,16,28,31H,8-11H2,1-2H3,(H2,27,29,30)
InChIKeyNYYDCUMANXVTNY-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.86
Rot. Bonds6

About N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide

N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 138707666) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID138707666
Molecular FormulaC25H27FN6O3S
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC NameN-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCNCC4)c4ncnc(N)c34)c2F)cc1C
InChIInChI=1S/C25H27FN6O3S/c1-15-12-17(6-7-21(15)35-2)36(33,34)31-20-5-3-4-18(23(20)26)19-13-32(16-8-10-28-11-9-16)25-22(19)24(27)29-14-30-25/h3-7,12-14,16,28,31H,8-11H2,1-2H3,(H2,27,29,30)
InChIKeyNYYDCUMANXVTNY-UHFFFAOYSA-N
XLogP3.86
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70649115
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide
CID 73356522
N-[1-[5-[[ethyl(methyl)amino]methyl]-2-pyridinyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 91800596
4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
CID 155523626
4-methoxy-N-[3-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]propyl]benzenesulfonamide
CID 156016377
1-(3-Methoxyphenyl)sulfonyl-2-phenyl-4-piperazin-1-ylimidazo[4,5-c]pyridine
CID 162656454
4-[5-(4-Chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162673033
N-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
CID 168283810
1-(2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 71585328
1-(4,5-difluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 71585331
1-(2-fluoro-6-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 89613958
1-(4-fluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 89614023

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (CID 138707666) is N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCNCC4)c4ncnc(N)c34)c2F)cc1C.
What is the InChIKey of N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is NYYDCUMANXVTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c1-15-12-17(6-7-21(15)35-2)36(33,34)31-20-5-3-4-18(23(20)26)19-13-32(16-8-10-28-11-9-16)25-22(19)24(27)29-14-30-25/h3-7,12-14,16,28,31H,8-11H2,1-2H3,(H2,27,29,30).
What are the key properties of N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 510.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 138707666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).