4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C23H30N6O5S2 — CID 58234063

IUPAC4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCOc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(S(C)(=O)=O)CC4)cc3n2)c(OC)n1
InChIInChI=1S/C23H30N6O5S2/c1-32-22-17(13-24-23(27-22)33-2)20-25-18-12-15(14-28-6-4-16(5-7-28)36(3,30)31)35-19(18)21(26-20)29-8-10-34-11-9-29/h12-13,16H,4-11,14H2,1-3H3
InChIKeyIHMUZMAUSSWGBN-UHFFFAOYSA-N
MW534.66 g/mol
LogP2.01
Rot. Bonds7

About 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 58234063) has the molecular formula C23H30N6O5S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID58234063
Molecular FormulaC23H30N6O5S2
Molecular Weight534.66 g/mol
Exact Mass534.17
IUPAC Name4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCOc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(S(C)(=O)=O)CC4)cc3n2)c(OC)n1
InChIInChI=1S/C23H30N6O5S2/c1-32-22-17(13-24-23(27-22)33-2)20-25-18-12-15(14-28-6-4-16(5-7-28)36(3,30)31)35-19(18)21(26-20)29-8-10-34-11-9-29/h12-13,16H,4-11,14H2,1-3H3
InChIKeyIHMUZMAUSSWGBN-UHFFFAOYSA-N
XLogP2.01
TPSA119.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[2-(2,4-dimethoxypyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-methylmethanamine
CID 118928401
4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 70306461
4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59688554
1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylpiperidine-4-sulfonamide
CID 24994183
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 46180604
4-[2-(1H-indazol-4-yl)-6-[[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59688524
4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 123992881
4-[2-chloro-6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 57494043
4-[2-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59582499
4-[2-(6-methoxy-3-pyridinyl)-6-[(4-methylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 143690144
5-[4-morpholin-4-yl-6-(thiomorpholin-4-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 66934113
N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide
CID 155513047

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 58234063) is 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is COc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(S(C)(=O)=O)CC4)cc3n2)c(OC)n1.
What is the InChIKey of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is IHMUZMAUSSWGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5S2/c1-32-22-17(13-24-23(27-22)33-2)20-25-18-12-15(14-28-6-4-16(5-7-28)36(3,30)31)35-19(18)21(26-20)29-8-10-34-11-9-29/h12-13,16H,4-11,14H2,1-3H3.
What are the key properties of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 534.66 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-[(4-methylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 58234063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).