2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

C24H23F2N5O4S2 — CID 162371676

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc3c(N4CCC(OC)CC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H23F2N5O4S2/c1-34-16-5-7-31(8-6-16)22-17-11-20(36-24(17)29-13-28-22)14-9-19(23(35-2)27-12-14)30-37(32,33)21-4-3-15(25)10-18(21)26/h3-4,9-13,16,30H,5-8H2,1-2H3
InChIKeyYHIRDNSGXDAPGS-UHFFFAOYSA-N
MW547.61 g/mol
LogP4.46
Rot. Bonds7

About 2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162371676) has the molecular formula C24H23F2N5O4S2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID162371676
Molecular FormulaC24H23F2N5O4S2
Molecular Weight547.61 g/mol
Exact Mass547.12
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc3c(N4CCC(OC)CC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H23F2N5O4S2/c1-34-16-5-7-31(8-6-16)22-17-11-20(36-24(17)29-13-28-22)14-9-19(23(35-2)27-12-14)30-37(32,33)21-4-3-15(25)10-18(21)26/h3-4,9-13,16,30H,5-8H2,1-2H3
InChIKeyYHIRDNSGXDAPGS-UHFFFAOYSA-N
XLogP4.46
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 162371676) is 2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc3c(N4CCC(OC)CC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is YHIRDNSGXDAPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O4S2/c1-34-16-5-7-31(8-6-16)22-17-11-20(36-24(17)29-13-28-22)14-9-19(23(35-2)27-12-14)30-37(32,33)21-4-3-15(25)10-18(21)26/h3-4,9-13,16,30H,5-8H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 547.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162371676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).