N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C21H18FN5O3S — CID 138742643

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCn1cc(-c2cccc(NS(=O)(=O)c3ccc4c(c3)CCO4)c2F)c2c(N)ncnc21
InChIInChI=1S/C21H18FN5O3S/c1-27-10-15(18-20(23)24-11-25-21(18)27)14-3-2-4-16(19(14)22)26-31(28,29)13-5-6-17-12(9-13)7-8-30-17/h2-6,9-11,26H,7-8H2,1H3,(H2,23,24,25)
InChIKeyJDKGILNHSGJCAW-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.09
Rot. Bonds4

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 138742643) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID138742643
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCn1cc(-c2cccc(NS(=O)(=O)c3ccc4c(c3)CCO4)c2F)c2c(N)ncnc21
InChIInChI=1S/C21H18FN5O3S/c1-27-10-15(18-20(23)24-11-25-21(18)27)14-3-2-4-16(19(14)22)26-31(28,29)13-5-6-17-12(9-13)7-8-30-17/h2-6,9-11,26H,7-8H2,1H3,(H2,23,24,25)
InChIKeyJDKGILNHSGJCAW-UHFFFAOYSA-N
XLogP3.09
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 138742643) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is Cn1cc(-c2cccc(NS(=O)(=O)c3ccc4c(c3)CCO4)c2F)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is JDKGILNHSGJCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-27-10-15(18-20(23)24-11-25-21(18)27)14-3-2-4-16(19(14)22)26-31(28,29)13-5-6-17-12(9-13)7-8-30-17/h2-6,9-11,26H,7-8H2,1H3,(H2,23,24,25).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 439.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 138742643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).