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

C22H20F2N6O4S2 — CID 162371654

IUPAC2,4-difluoro-N-[2-methoxy-5-[7-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2nc3c(N4CCOC[C@@H]4C)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H20F2N6O4S2/c1-12-10-34-6-5-30(12)19-18-22(27-11-26-19)35-21(28-18)13-7-16(20(33-2)25-9-13)29-36(31,32)17-4-3-14(23)8-15(17)24/h3-4,7-9,11-12,29H,5-6,10H2,1-2H3/t12-/m0/s1
InChIKeyZVESNAIQWJOHRS-LBPRGKRZSA-N
MW534.57 g/mol
LogP3.46
Rot. Bonds6

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

2,4-difluoro-N-[2-methoxy-5-[7-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162371654) has the molecular formula C22H20F2N6O4S2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[7-[(3S)-3-methylmorpholin-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-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID162371654
Molecular FormulaC22H20F2N6O4S2
Molecular Weight534.57 g/mol
Exact Mass534.10
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[7-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2nc3c(N4CCOC[C@@H]4C)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H20F2N6O4S2/c1-12-10-34-6-5-30(12)19-18-22(27-11-26-19)35-21(28-18)13-7-16(20(33-2)25-9-13)29-36(31,32)17-4-3-14(23)8-15(17)24/h3-4,7-9,11-12,29H,5-6,10H2,1-2H3/t12-/m0/s1
InChIKeyZVESNAIQWJOHRS-LBPRGKRZSA-N
XLogP3.46
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.46
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-[(3S)-3-methylmorpholin-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-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide (CID 162371654) is 2,4-difluoro-N-[2-methoxy-5-[7-[(3S)-3-methylmorpholin-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-[(3S)-3-methylmorpholin-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-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2nc3c(N4CCOC[C@@H]4C)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[7-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is ZVESNAIQWJOHRS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20F2N6O4S2/c1-12-10-34-6-5-30(12)19-18-22(27-11-26-19)35-21(28-18)13-7-16(20(33-2)25-9-13)29-36(31,32)17-4-3-14(23)8-15(17)24/h3-4,7-9,11-12,29H,5-6,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[7-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[7-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 534.57 g/mol, XLogP of 3.46, 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-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162371654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).