N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide

C19H20BrN5O5S2 — CID 122428394

IUPACN-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1N(C(C)=O)S(C)(=O)=O
InChIInChI=1S/C19H20BrN5O5S2/c1-11(26)25(32(3,27)28)14-8-12(9-21-18(14)29-2)15-17-16(13(20)10-31-17)23-19(22-15)24-4-6-30-7-5-24/h8-10H,4-7H2,1-3H3
InChIKeyQSBNCQFIHUWTEZ-UHFFFAOYSA-N
MW542.44 g/mol
LogP2.67
Rot. Bonds5

About N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide

N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide (PubChem CID 122428394) has the molecular formula C19H20BrN5O5S2 and a molecular weight of 542.44 g/mol. Its IUPAC name is N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide
PubChem CID122428394
Molecular FormulaC19H20BrN5O5S2
Molecular Weight542.44 g/mol
Exact Mass541.01
IUPAC NameN-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1N(C(C)=O)S(C)(=O)=O
InChIInChI=1S/C19H20BrN5O5S2/c1-11(26)25(32(3,27)28)14-8-12(9-21-18(14)29-2)15-17-16(13(20)10-31-17)23-19(22-15)24-4-6-30-7-5-24/h8-10H,4-7H2,1-3H3
InChIKeyQSBNCQFIHUWTEZ-UHFFFAOYSA-N
XLogP2.67
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide?
The IUPAC name of N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide (CID 122428394) is N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide.
What is the SMILES notation for N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide?
The canonical SMILES for N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1N(C(C)=O)S(C)(=O)=O.
What is the InChIKey of N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide?
The InChIKey is QSBNCQFIHUWTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O5S2/c1-11(26)25(32(3,27)28)14-8-12(9-21-18(14)29-2)15-17-16(13(20)10-31-17)23-19(22-15)24-4-6-30-7-5-24/h8-10H,4-7H2,1-3H3.
What are the key properties of N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide?
N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide has a molecular weight of 542.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide is sourced from PubChem (CID 122428394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).