2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide

C21H18F2N6O4S2 — CID 162371678

IUPAC2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2nc3c(N4CCOCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N6O4S2/c1-32-19-15(28-35(30,31)16-3-2-13(22)9-14(16)23)8-12(10-24-19)20-27-17-18(25-11-26-21(17)34-20)29-4-6-33-7-5-29/h2-3,8-11,28H,4-7H2,1H3
InChIKeyDOBMLLWIKWJZDR-UHFFFAOYSA-N
MW520.54 g/mol
LogP3.07
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 162371678) has the molecular formula C21H18F2N6O4S2 and a molecular weight of 520.54 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID162371678
Molecular FormulaC21H18F2N6O4S2
Molecular Weight520.54 g/mol
Exact Mass520.08
IUPAC Name2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2nc3c(N4CCOCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N6O4S2/c1-32-19-15(28-35(30,31)16-3-2-13(22)9-14(16)23)8-12(10-24-19)20-27-17-18(25-11-26-21(17)34-20)29-4-6-33-7-5-29/h2-3,8-11,28H,4-7H2,1H3
InChIKeyDOBMLLWIKWJZDR-UHFFFAOYSA-N
XLogP3.07
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide (CID 162371678) is 2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2nc3c(N4CCOCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is DOBMLLWIKWJZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O4S2/c1-32-19-15(28-35(30,31)16-3-2-13(22)9-14(16)23)8-12(10-24-19)20-27-17-18(25-11-26-21(17)34-20)29-4-6-33-7-5-29/h2-3,8-11,28H,4-7H2,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 520.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162371678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).