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

C21H27N7O3S — CID 70306461

IUPAC4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
SMILESCOc1ncc(-c2nc(N3CCOCC3)c3cc(CN4CCNCC4)sc3n2)c(OC)n1
InChIInChI=1S/C21H27N7O3S/c1-29-19-16(12-23-21(26-19)30-2)17-24-18(28-7-9-31-10-8-28)15-11-14(32-20(15)25-17)13-27-5-3-22-4-6-27/h11-12,22H,3-10,13H2,1-2H3
InChIKeyMCSUUNBRYNQNND-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.41
Rot. Bonds6

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

4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine (PubChem CID 70306461) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
PubChem CID70306461
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Name4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
SMILESCOc1ncc(-c2nc(N3CCOCC3)c3cc(CN4CCNCC4)sc3n2)c(OC)n1
InChIInChI=1S/C21H27N7O3S/c1-29-19-16(12-23-21(26-19)30-2)17-24-18(28-7-9-31-10-8-28)15-11-14(32-20(15)25-17)13-27-5-3-22-4-6-27/h11-12,22H,3-10,13H2,1-2H3
InChIKeyMCSUUNBRYNQNND-UHFFFAOYSA-N
XLogP1.41
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine (CID 70306461) is 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine is COc1ncc(-c2nc(N3CCOCC3)c3cc(CN4CCNCC4)sc3n2)c(OC)n1.
What is the InChIKey of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine?
The InChIKey is MCSUUNBRYNQNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-29-19-16(12-23-21(26-19)30-2)17-24-18(28-7-9-31-10-8-28)15-11-14(32-20(15)25-17)13-27-5-3-22-4-6-27/h11-12,22H,3-10,13H2,1-2H3.
What are the key properties of 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine?
4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine has a molecular weight of 457.56 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 70306461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).