propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate

C23H28FN5O5S — CID 59848824

IUPACpropan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate
SMILESCOOSc1ccc(Nc2ncnc3c2CCC(=O)N3C2CCN(C(=O)OC(C)C)CC2)c(F)c1
InChIInChI=1S/C23H28FN5O5S/c1-14(2)33-23(31)28-10-8-15(9-11-28)29-20(30)7-5-17-21(25-13-26-22(17)29)27-19-6-4-16(12-18(19)24)35-34-32-3/h4,6,12-15H,5,7-11H2,1-3H3,(H,25,26,27)
InChIKeyZODSRNYGMRCAQN-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.23
Rot. Bonds7

About propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate (PubChem CID 59848824) has the molecular formula C23H28FN5O5S and a molecular weight of 505.57 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate
PubChem CID59848824
Molecular FormulaC23H28FN5O5S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Namepropan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate
SMILESCOOSc1ccc(Nc2ncnc3c2CCC(=O)N3C2CCN(C(=O)OC(C)C)CC2)c(F)c1
InChIInChI=1S/C23H28FN5O5S/c1-14(2)33-23(31)28-10-8-15(9-11-28)29-20(30)7-5-17-21(25-13-26-22(17)29)27-19-6-4-16(12-18(19)24)35-34-32-3/h4,6,12-15H,5,7-11H2,1-3H3,(H,25,26,27)
InChIKeyZODSRNYGMRCAQN-UHFFFAOYSA-N
XLogP4.23
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate (CID 59848824) is propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate is COOSc1ccc(Nc2ncnc3c2CCC(=O)N3C2CCN(C(=O)OC(C)C)CC2)c(F)c1.
What is the InChIKey of propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate?
The InChIKey is ZODSRNYGMRCAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O5S/c1-14(2)33-23(31)28-10-8-15(9-11-28)29-20(30)7-5-17-21(25-13-26-22(17)29)27-19-6-4-16(12-18(19)24)35-34-32-3/h4,6,12-15H,5,7-11H2,1-3H3,(H,25,26,27).
What are the key properties of propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59848824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).