methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate

C26H28FN5O4S — CID 157280531

IUPACmethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate
SMILESCOC(=O)CC(Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F)C(C)(C)C
InChIInChI=1S/C26H28FN5O4S/c1-16-6-8-18(9-7-16)37(34,35)32-14-20(19-12-28-15-30-25(19)32)24-29-13-21(27)22(31-24)10-17(26(2,3)4)11-23(33)36-5/h6-9,12-15,17H,10-11H2,1-5H3
InChIKeyDGBXNAKMBCQKKJ-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.34
Rot. Bonds7

About methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate

methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate (PubChem CID 157280531) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate
PubChem CID157280531
Molecular FormulaC26H28FN5O4S
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC Namemethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate
SMILESCOC(=O)CC(Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F)C(C)(C)C
InChIInChI=1S/C26H28FN5O4S/c1-16-6-8-18(9-7-16)37(34,35)32-14-20(19-12-28-15-30-25(19)32)24-29-13-21(27)22(31-24)10-17(26(2,3)4)11-23(33)36-5/h6-9,12-15,17H,10-11H2,1-5H3
InChIKeyDGBXNAKMBCQKKJ-UHFFFAOYSA-N
XLogP4.34
TPSA116.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-methyl-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11551917
2-(1-(3,4-difluorophenylsulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11667741
2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
CID 51003549
methyl (3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 126686978
cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 134959113
Methyl 2-[8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate
CID 135063129
Dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate
CID 15466612
2-[2-Methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11516530
2-[1-(2,5-Difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11537894
2-[1-(3,5-Difluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11566799
2-[1-(4-Fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11573813
2-[2-Methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11596432

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate?
The IUPAC name of methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate (CID 157280531) is methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate is COC(=O)CC(Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F)C(C)(C)C.
What is the InChIKey of methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate?
The InChIKey is DGBXNAKMBCQKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-16-6-8-18(9-7-16)37(34,35)32-14-20(19-12-28-15-30-25(19)32)24-29-13-21(27)22(31-24)10-17(26(2,3)4)11-23(33)36-5/h6-9,12-15,17H,10-11H2,1-5H3.
What are the key properties of methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate?
methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate has a molecular weight of 525.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 157280531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).