3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one

C24H34N4O4S — CID 55956956

IUPAC3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N3CCN(C(=O)CCC4CCCCC4)CC3)sc2n1
InChIInChI=1S/C24H34N4O4S/c1-16-20-22(32-3)25-18(15-31-2)26-23(20)33-21(16)24(30)28-13-11-27(12-14-28)19(29)10-9-17-7-5-4-6-8-17/h17H,4-15H2,1-3H3
InChIKeyVILRFNZSCJBUOM-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.80
Rot. Bonds7

About 3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one

3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 55956956) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID55956956
Molecular FormulaC24H34N4O4S
Molecular Weight474.63 g/mol
Exact Mass474.23
IUPAC Name3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N3CCN(C(=O)CCC4CCCCC4)CC3)sc2n1
InChIInChI=1S/C24H34N4O4S/c1-16-20-22(32-3)25-18(15-31-2)26-23(20)33-21(16)24(30)28-13-11-27(12-14-28)19(29)10-9-17-7-5-4-6-8-17/h17H,4-15H2,1-3H3
InChIKeyVILRFNZSCJBUOM-UHFFFAOYSA-N
XLogP3.80
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one (CID 55956956) is 3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one is COCc1nc(OC)c2c(C)c(C(=O)N3CCN(C(=O)CCC4CCCCC4)CC3)sc2n1.
What is the InChIKey of 3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is VILRFNZSCJBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-16-20-22(32-3)25-18(15-31-2)26-23(20)33-21(16)24(30)28-13-11-27(12-14-28)19(29)10-9-17-7-5-4-6-8-17/h17H,4-15H2,1-3H3.
What are the key properties of 3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one?
3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 474.63 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[4-[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55956956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).