N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide

C20H22BrN5O5S2 — CID 122428004

IUPACN-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(Br)c(C)sc23)cc1N(C(C)=O)S(C)(=O)=O
InChIInChI=1S/C20H22BrN5O5S2/c1-11-15(21)17-18(32-11)16(23-20(24-17)25-5-7-31-8-6-25)13-9-14(19(30-3)22-10-13)26(12(2)27)33(4,28)29/h9-10H,5-8H2,1-4H3
InChIKeyXSDWWJWSCMPWPT-UHFFFAOYSA-N
MW556.46 g/mol
LogP2.98
Rot. Bonds5

About N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide

N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide (PubChem CID 122428004) has the molecular formula C20H22BrN5O5S2 and a molecular weight of 556.46 g/mol. Its IUPAC name is N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide
PubChem CID122428004
Molecular FormulaC20H22BrN5O5S2
Molecular Weight556.46 g/mol
Exact Mass555.02
IUPAC NameN-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(Br)c(C)sc23)cc1N(C(C)=O)S(C)(=O)=O
InChIInChI=1S/C20H22BrN5O5S2/c1-11-15(21)17-18(32-11)16(23-20(24-17)25-5-7-31-8-6-25)13-9-14(19(30-3)22-10-13)26(12(2)27)33(4,28)29/h9-10H,5-8H2,1-4H3
InChIKeyXSDWWJWSCMPWPT-UHFFFAOYSA-N
XLogP2.98
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 52.98
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-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide?
The IUPAC name of N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide (CID 122428004) is N-[5-(7-bromo-6-methyl-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-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide?
The canonical SMILES for N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(Br)c(C)sc23)cc1N(C(C)=O)S(C)(=O)=O.
What is the InChIKey of N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide?
The InChIKey is XSDWWJWSCMPWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O5S2/c1-11-15(21)17-18(32-11)16(23-20(24-17)25-5-7-31-8-6-25)13-9-14(19(30-3)22-10-13)26(12(2)27)33(4,28)29/h9-10H,5-8H2,1-4H3.
What are the key properties of N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide?
N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide has a molecular weight of 556.46 g/mol, XLogP of 2.98, 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-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N-methylsulfonylacetamide is sourced from PubChem (CID 122428004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).