[5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C28H35N5O3S — CID 68576790

IUPAC[5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2=CN(CCC(c3ccccc3)C3CN(S(=O)(=O)C4CC4)C3)CC2C1
InChIInChI=1S/C28H35N5O3S/c1-19-27(20(2)30-18-29-19)28(34)32-14-22-12-31(13-23(22)15-32)11-10-26(21-6-4-3-5-7-21)24-16-33(17-24)37(35,36)25-8-9-25/h3-7,12,18,23-26H,8-11,13-17H2,1-2H3
InChIKeyVYLCQBNQTMWKAC-UHFFFAOYSA-N
MW521.69 g/mol
LogP2.96
Rot. Bonds8

About [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 68576790) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
PubChem CID68576790
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name[5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2=CN(CCC(c3ccccc3)C3CN(S(=O)(=O)C4CC4)C3)CC2C1
InChIInChI=1S/C28H35N5O3S/c1-19-27(20(2)30-18-29-19)28(34)32-14-22-12-31(13-23(22)15-32)11-10-26(21-6-4-3-5-7-21)24-16-33(17-24)37(35,36)25-8-9-25/h3-7,12,18,23-26H,8-11,13-17H2,1-2H3
InChIKeyVYLCQBNQTMWKAC-UHFFFAOYSA-N
XLogP2.96
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone 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 [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 68576790) is [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is Cc1ncnc(C)c1C(=O)N1CC2=CN(CCC(c3ccccc3)C3CN(S(=O)(=O)C4CC4)C3)CC2C1.
What is the InChIKey of [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is VYLCQBNQTMWKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-19-27(20(2)30-18-29-19)28(34)32-14-22-12-31(13-23(22)15-32)11-10-26(21-6-4-3-5-7-21)24-16-33(17-24)37(35,36)25-8-9-25/h3-7,12,18,23-26H,8-11,13-17H2,1-2H3.
What are the key properties of [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
[5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 521.69 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1-cyclopropylsulfonylazetidin-3-yl)-3-phenylpropyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 68576790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).