CID 174093131

C20H26BF2N5O4S — CID 174093131

IUPAC—
SMILES[B]C(F)(F)c1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2(C)O)c1=O
InChIInChI=1S/C20H26BF2N5O4S/c1-19(30)7-3-4-15(19)28-16-12(10-14(17(28)29)20(21,22)23)11-24-18(26-16)25-13-5-8-27(9-6-13)33(2,31)32/h10-11,13,15,30H,3-9H2,1-2H3,(H,24,25,26)
InChIKeyZDUJHZNPTCFEEX-UHFFFAOYSA-N
MW481.33 g/mol
LogP1.32
Rot. Bonds5

About CID 174093131

CID 174093131 (PubChem CID 174093131) has the molecular formula C20H26BF2N5O4S and a molecular weight of 481.33 g/mol.

Molecular Properties

Compound NameCID 174093131
PubChem CID174093131
Molecular FormulaC20H26BF2N5O4S
Molecular Weight481.33 g/mol
Exact Mass481.18
IUPAC Name—
SMILES[B]C(F)(F)c1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2(C)O)c1=O
InChIInChI=1S/C20H26BF2N5O4S/c1-19(30)7-3-4-15(19)28-16-12(10-14(17(28)29)20(21,22)23)11-24-18(26-16)25-13-5-8-27(9-6-13)33(2,31)32/h10-11,13,15,30H,3-9H2,1-2H3,(H,24,25,26)
InChIKeyZDUJHZNPTCFEEX-UHFFFAOYSA-N
XLogP1.32
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

8-[(1S,2S)-2-hydroxy-2-(trideuteriomethyl)cyclopentyl]-6-(trideuteriomethyl)-2-[[1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009191
6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253136
2-[[1-[(E)-but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 166904025
6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009361
2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 164581781
6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904044
8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[(3,3,4,5,5-pentadeuterio-1-methylsulfonylpiperidin-4-yl)amino]-6-(trideuteriomethyl)pyrido[2,3-d]pyrimidin-7-one
CID 169009380
2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 134253078
4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)piperidine-1-sulfonamide
CID 134257192
6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164581659
6-(difluoromethoxy)-2-[[1-(4-fluorocyclohexyl)sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 167214413
8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 166888885

Frequently Asked Questions

What is the IUPAC name of CID 174093131?
The IUPAC name of CID 174093131 (CID 174093131) is not available.
What is the SMILES notation for CID 174093131?
The canonical SMILES for CID 174093131 is [B]C(F)(F)c1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2(C)O)c1=O.
What is the InChIKey of CID 174093131?
The InChIKey is ZDUJHZNPTCFEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BF2N5O4S/c1-19(30)7-3-4-15(19)28-16-12(10-14(17(28)29)20(21,22)23)11-24-18(26-16)25-13-5-8-27(9-6-13)33(2,31)32/h10-11,13,15,30H,3-9H2,1-2H3,(H,24,25,26).
What are the key properties of CID 174093131?
CID 174093131 has a molecular weight of 481.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174093131 is sourced from PubChem (CID 174093131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).