N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide

C26H29FN6O3S — CID 138707686

IUPACN-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C)CC4)c4ncnc(N)c34)c2F)cc1C
InChIInChI=1S/C26H29FN6O3S/c1-16-13-18(7-8-22(16)36-3)37(34,35)31-21-6-4-5-19(24(21)27)20-14-33(17-9-11-32(2)12-10-17)26-23(20)25(28)29-15-30-26/h4-8,13-15,17,31H,9-12H2,1-3H3,(H2,28,29,30)
InChIKeyCEHGVPBONGNUSV-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.20
Rot. Bonds6

About N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide

N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 138707686) has the molecular formula C26H29FN6O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID138707686
Molecular FormulaC26H29FN6O3S
Molecular Weight524.62 g/mol
Exact Mass524.20
IUPAC NameN-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C)CC4)c4ncnc(N)c34)c2F)cc1C
InChIInChI=1S/C26H29FN6O3S/c1-16-13-18(7-8-22(16)36-3)37(34,35)31-21-6-4-5-19(24(21)27)20-14-33(17-9-11-32(2)12-10-17)26-23(20)25(28)29-15-30-26/h4-8,13-15,17,31H,9-12H2,1-3H3,(H2,28,29,30)
InChIKeyCEHGVPBONGNUSV-UHFFFAOYSA-N
XLogP4.20
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (CID 138707686) is N-[3-[4-amino-7-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C)CC4)c4ncnc(N)c34)c2F)cc1C.
What is the InChIKey of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is CEHGVPBONGNUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-16-13-18(7-8-22(16)36-3)37(34,35)31-21-6-4-5-19(24(21)27)20-14-33(17-9-11-32(2)12-10-17)26-23(20)25(28)29-15-30-26/h4-8,13-15,17,31H,9-12H2,1-3H3,(H2,28,29,30).
What are the key properties of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 524.62 g/mol, XLogP of 4.20, 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-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 138707686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).