8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C32H36N6O5S — CID 59724020

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CCSOOC)CC4)cc3)ncc2c1=O
InChIInChI=1S/C32H36N6O5S/c1-41-36-31(40)28-20-38(26-11-8-21-4-3-5-24(21)18-26)30-27(29(28)39)19-33-32(35-30)34-25-9-6-22(7-10-25)23-12-14-37(15-13-23)16-17-44-43-42-2/h6-11,18-20,23H,3-5,12-17H2,1-2H3,(H,36,40)(H,33,34,35)
InChIKeyAXDXVYYCBLNJFD-UHFFFAOYSA-N
MW616.74 g/mol
LogP4.71
Rot. Bonds11

About 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724020) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID59724020
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CCSOOC)CC4)cc3)ncc2c1=O
InChIInChI=1S/C32H36N6O5S/c1-41-36-31(40)28-20-38(26-11-8-21-4-3-5-24(21)18-26)30-27(29(28)39)19-33-32(35-30)34-25-9-6-22(7-10-25)23-12-14-37(15-13-23)16-17-44-43-42-2/h6-11,18-20,23H,3-5,12-17H2,1-2H3,(H,36,40)(H,33,34,35)
InChIKeyAXDXVYYCBLNJFD-UHFFFAOYSA-N
XLogP4.71
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724020) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CCSOOC)CC4)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is AXDXVYYCBLNJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-41-36-31(40)28-20-38(26-11-8-21-4-3-5-24(21)18-26)30-27(29(28)39)19-33-32(35-30)34-25-9-6-22(7-10-25)23-12-14-37(15-13-23)16-17-44-43-42-2/h6-11,18-20,23H,3-5,12-17H2,1-2H3,(H,36,40)(H,33,34,35).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 616.74 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).