N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide

C21H23BrN4O4S2 — CID 122432508

IUPACN-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
SMILESCOc1ncc(-c2nc(C3CCOCC3)nc3c(Br)c(C)sc23)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C21H23BrN4O4S2/c1-11-16(22)18-19(31-11)17(24-20(25-18)12-5-7-30-8-6-12)13-9-15(21(29-2)23-10-13)26-32(27,28)14-3-4-14/h9-10,12,14,26H,3-8H2,1-2H3
InChIKeyLOBQPLBDAXYIKT-UHFFFAOYSA-N
MW539.48 g/mol
LogP4.63
Rot. Bonds6

About N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide

N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide (PubChem CID 122432508) has the molecular formula C21H23BrN4O4S2 and a molecular weight of 539.48 g/mol. Its IUPAC name is N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
PubChem CID122432508
Molecular FormulaC21H23BrN4O4S2
Molecular Weight539.48 g/mol
Exact Mass538.03
IUPAC NameN-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
SMILESCOc1ncc(-c2nc(C3CCOCC3)nc3c(Br)c(C)sc23)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C21H23BrN4O4S2/c1-11-16(22)18-19(31-11)17(24-20(25-18)12-5-7-30-8-6-12)13-9-15(21(29-2)23-10-13)26-32(27,28)14-3-4-14/h9-10,12,14,26H,3-8H2,1-2H3
InChIKeyLOBQPLBDAXYIKT-UHFFFAOYSA-N
XLogP4.63
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
The IUPAC name of N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide (CID 122432508) is N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
The canonical SMILES for N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide is COc1ncc(-c2nc(C3CCOCC3)nc3c(Br)c(C)sc23)cc1NS(=O)(=O)C1CC1.
What is the InChIKey of N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
The InChIKey is LOBQPLBDAXYIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O4S2/c1-11-16(22)18-19(31-11)17(24-20(25-18)12-5-7-30-8-6-12)13-9-15(21(29-2)23-10-13)26-32(27,28)14-3-4-14/h9-10,12,14,26H,3-8H2,1-2H3.
What are the key properties of N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide has a molecular weight of 539.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-bromo-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide is sourced from PubChem (CID 122432508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).