3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C27H34N4O3S — CID 60587488

IUPAC3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CCC(=O)N4CCCC4CN4CC(C)OC(C)C4)c(=O)c23)cc1
InChIInChI=1S/C27H34N4O3S/c1-18-6-8-21(9-7-18)23-16-35-26-25(23)27(33)30(17-28-26)12-10-24(32)31-11-4-5-22(31)15-29-13-19(2)34-20(3)14-29/h6-9,16-17,19-20,22H,4-5,10-15H2,1-3H3
InChIKeyMBVHMRMVKRDXCQ-UHFFFAOYSA-N
MW494.66 g/mol
LogP3.92
Rot. Bonds6

About 3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 60587488) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID60587488
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CCC(=O)N4CCCC4CN4CC(C)OC(C)C4)c(=O)c23)cc1
InChIInChI=1S/C27H34N4O3S/c1-18-6-8-21(9-7-18)23-16-35-26-25(23)27(33)30(17-28-26)12-10-24(32)31-11-4-5-22(31)15-29-13-19(2)34-20(3)14-29/h6-9,16-17,19-20,22H,4-5,10-15H2,1-3H3
InChIKeyMBVHMRMVKRDXCQ-UHFFFAOYSA-N
XLogP3.92
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 46522984
5-(4-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 46662088
ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 42925892
3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 134016515
ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate
CID 27555421
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 27007635
5-(4-chlorophenyl)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129234758
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 8573311
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 60587488) is 3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CCC(=O)N4CCCC4CN4CC(C)OC(C)C4)c(=O)c23)cc1.
What is the InChIKey of 3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MBVHMRMVKRDXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-18-6-8-21(9-7-18)23-16-35-26-25(23)27(33)30(17-28-26)12-10-24(32)31-11-4-5-22(31)15-29-13-19(2)34-20(3)14-29/h6-9,16-17,19-20,22H,4-5,10-15H2,1-3H3.
What are the key properties of 3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 494.66 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60587488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).