[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate

C25H31N5O5S — CID 150036018

IUPAC[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate
SMILESCN(C)C(=O)c1ccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc1
InChIInChI=1S/C25H31N5O5S/c1-28(2)23(31)16-4-6-17(7-5-16)24(32)35-19-14-30(15-19)25-26-20-10-13-36(33)21(20)22(27-25)29(3)18-8-11-34-12-9-18/h4-7,18-19H,8-15H2,1-3H3
InChIKeyDIGPLRZLSIUFQH-UHFFFAOYSA-N
MW513.62 g/mol
LogP1.50
Rot. Bonds6

About [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate

[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate (PubChem CID 150036018) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate.

Molecular Properties

Compound Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate
PubChem CID150036018
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate
SMILESCN(C)C(=O)c1ccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc1
InChIInChI=1S/C25H31N5O5S/c1-28(2)23(31)16-4-6-17(7-5-16)24(32)35-19-14-30(15-19)25-26-20-10-13-36(33)21(20)22(27-25)29(3)18-8-11-34-12-9-18/h4-7,18-19H,8-15H2,1-3H3
InChIKeyDIGPLRZLSIUFQH-UHFFFAOYSA-N
XLogP1.50
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate?
The IUPAC name of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate (CID 150036018) is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate.
What is the SMILES notation for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate?
The canonical SMILES for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate is CN(C)C(=O)c1ccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)cc1.
What is the InChIKey of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate?
The InChIKey is DIGPLRZLSIUFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-28(2)23(31)16-4-6-17(7-5-16)24(32)35-19-14-30(15-19)25-26-20-10-13-36(33)21(20)22(27-25)29(3)18-8-11-34-12-9-18/h4-7,18-19H,8-15H2,1-3H3.
What are the key properties of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate?
[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate has a molecular weight of 513.62 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 4-(dimethylcarbamoyl)benzoate is sourced from PubChem (CID 150036018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).