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

C25H26FN5O4S — CID 138707662

IUPACN-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCOCC4)c4ncnc(N)c34)c2F)cc1C
InChIInChI=1S/C25H26FN5O4S/c1-15-12-17(6-7-21(15)34-2)36(32,33)30-20-5-3-4-18(23(20)26)19-13-31(16-8-10-35-11-9-16)25-22(19)24(27)28-14-29-25/h3-7,12-14,16,30H,8-11H2,1-2H3,(H2,27,28,29)
InChIKeyHBQCSXCDWLJRQW-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.29
Rot. Bonds6

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

N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 138707662) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID138707662
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC NameN-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCOCC4)c4ncnc(N)c34)c2F)cc1C
InChIInChI=1S/C25H26FN5O4S/c1-15-12-17(6-7-21(15)34-2)36(32,33)30-20-5-3-4-18(23(20)26)19-13-31(16-8-10-35-11-9-16)25-22(19)24(27)28-14-29-25/h3-7,12-14,16,30H,8-11H2,1-2H3,(H2,27,28,29)
InChIKeyHBQCSXCDWLJRQW-UHFFFAOYSA-N
XLogP4.29
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
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
4-methoxy-N-[3-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]propyl]benzenesulfonamide
CID 156016377
N-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
CID 168283810
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
1-(5-fluoro-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 89614090
2,5-Difluoro-4-{[(1S*,2R*)-2-(2-methylpyridin-3-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963515
4-(5-fluoro-2-methoxyphenyl)-2-(1-{[2-(morpholin-4-yl)ethyl]sulfonyl}-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90420591
US9796708, Example 768
CID 90421421
US10918642, Cmpd # 34
CID 132256481

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (CID 138707662) is N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCOCC4)c4ncnc(N)c34)c2F)cc1C.
What is the InChIKey of N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is HBQCSXCDWLJRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-15-12-17(6-7-21(15)34-2)36(32,33)30-20-5-3-4-18(23(20)26)19-13-31(16-8-10-35-11-9-16)25-22(19)24(27)28-14-29-25/h3-7,12-14,16,30H,8-11H2,1-2H3,(H2,27,28,29).
What are the key properties of N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 511.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 138707662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).