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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Related Compounds

N-[5-(7-bromo-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-chloro-3-pyridinyl]methanesulfonamide
CID 122432553
N-[5-[7-(2-hydroxyethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428427
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-(oxan-4-yloxy)thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
CID 122428078
4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine
CID 158238959
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
CID 122428072
N-[5-[7-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428436
4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;7-bromo-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidine;1-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]-N,N-dimethylmethanesulfonamide;N-[5-(7-bromo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]ethanesulfonamide
CID 158289246
N-[5-[7-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428074
4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine
CID 158238958
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-propan-2-yloxypiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
CID 122428076
N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122427967
N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122432392

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).