4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine

C30H35N7O3S — CID 90272818

IUPAC4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cccnc1/C=C/c1c(C)nc(N)nc1NCCCc1cc2cccc(C)c2nc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C30H35N7O3S/c1-20-7-4-8-22-19-23(29(35-27(20)22)37-15-17-41(38,39)18-16-37)9-5-14-33-28-24(21(2)34-30(31)36-28)11-12-25-26(40-3)10-6-13-32-25/h4,6-8,10-13,19H,5,9,14-18H2,1-3H3,(H3,31,33,34,36)/b12-11+
InChIKeyONPMWNHVXAIUNX-VAWYXSNFSA-N
MW573.72 g/mol
LogP4.08
Rot. Bonds9

About 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine

4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 90272818) has the molecular formula C30H35N7O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID90272818
Molecular FormulaC30H35N7O3S
Molecular Weight573.72 g/mol
Exact Mass573.25
IUPAC Name4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cccnc1/C=C/c1c(C)nc(N)nc1NCCCc1cc2cccc(C)c2nc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C30H35N7O3S/c1-20-7-4-8-22-19-23(29(35-27(20)22)37-15-17-41(38,39)18-16-37)9-5-14-33-28-24(21(2)34-30(31)36-28)11-12-25-26(40-3)10-6-13-32-25/h4,6-8,10-13,19H,5,9,14-18H2,1-3H3,(H3,31,33,34,36)/b12-11+
InChIKeyONPMWNHVXAIUNX-VAWYXSNFSA-N
XLogP4.08
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine (CID 90272818) is 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine is COc1cccnc1/C=C/c1c(C)nc(N)nc1NCCCc1cc2cccc(C)c2nc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is ONPMWNHVXAIUNX-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H35N7O3S/c1-20-7-4-8-22-19-23(29(35-27(20)22)37-15-17-41(38,39)18-16-37)9-5-14-33-28-24(21(2)34-30(31)36-28)11-12-25-26(40-3)10-6-13-32-25/h4,6-8,10-13,19H,5,9,14-18H2,1-3H3,(H3,31,33,34,36)/b12-11+.
What are the key properties of 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine?
4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 573.72 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 90272818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).