2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

C20H17F2N5O3S2 — CID 141471208

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)sc2n1
InChIInChI=1S/C20H17F2N5O3S2/c1-10-13-8-16(31-19(13)26-20(23-2)25-10)11-6-15(18(30-3)24-9-11)27-32(28,29)17-5-4-12(21)7-14(17)22/h4-9,27H,1-3H3,(H,23,25,26)
InChIKeySMVKAKYSTNLAPJ-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.19
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 141471208) has the molecular formula C20H17F2N5O3S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID141471208
Molecular FormulaC20H17F2N5O3S2
Molecular Weight477.52 g/mol
Exact Mass477.07
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)sc2n1
InChIInChI=1S/C20H17F2N5O3S2/c1-10-13-8-16(31-19(13)26-20(23-2)25-10)11-6-15(18(30-3)24-9-11)27-32(28,29)17-5-4-12(21)7-14(17)22/h4-9,27H,1-3H3,(H,23,25,26)
InChIKeySMVKAKYSTNLAPJ-UHFFFAOYSA-N
XLogP4.19
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 141471208) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)sc2n1.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is SMVKAKYSTNLAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3S2/c1-10-13-8-16(31-19(13)26-20(23-2)25-10)11-6-15(18(30-3)24-9-11)27-32(28,29)17-5-4-12(21)7-14(17)22/h4-9,27H,1-3H3,(H,23,25,26).
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 477.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 141471208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).