N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide

C20H18F2N6O2S — CID 146048120

IUPACN-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N)ccc32)c1F
InChIInChI=1S/C20H18F2N6O2S/c1-2-7-31(29,30)27-15-4-3-14(21)20(18(15)22)28-10-13(12-8-24-11-25-9-12)19-16(28)5-6-17(23)26-19/h3-6,8-11,27H,2,7H2,1H3,(H2,23,26)
InChIKeyDLYJWBYCRJCHDF-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.49
Rot. Bonds6

About N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 146048120) has the molecular formula C20H18F2N6O2S and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID146048120
Molecular FormulaC20H18F2N6O2S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC NameN-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N)ccc32)c1F
InChIInChI=1S/C20H18F2N6O2S/c1-2-7-31(29,30)27-15-4-3-14(21)20(18(15)22)28-10-13(12-8-24-11-25-9-12)19-16(28)5-6-17(23)26-19/h3-6,8-11,27H,2,7H2,1H3,(H2,23,26)
InChIKeyDLYJWBYCRJCHDF-UHFFFAOYSA-N
XLogP3.49
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide (CID 146048120) is N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N)ccc32)c1F.
What is the InChIKey of N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is DLYJWBYCRJCHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2S/c1-2-7-31(29,30)27-15-4-3-14(21)20(18(15)22)28-10-13(12-8-24-11-25-9-12)19-16(28)5-6-17(23)26-19/h3-6,8-11,27H,2,7H2,1H3,(H2,23,26).
What are the key properties of N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 444.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 146048120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).