4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol

C23H29N5O3S — CID 90140519

IUPAC4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
SMILESCCS(C)(=O)=Nc1cc(C)c2c(Nc3cccnc3OC3CCC(O)CC3)ncnc2c1
InChIInChI=1S/C23H29N5O3S/c1-4-32(3,30)28-16-12-15(2)21-20(13-16)25-14-26-22(21)27-19-6-5-11-24-23(19)31-18-9-7-17(29)8-10-18/h5-6,11-14,17-18,29H,4,7-10H2,1-3H3,(H,25,26,27)
InChIKeyFLHUBUVZQHWDSR-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.51
Rot. Bonds6

About 4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol

4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol (PubChem CID 90140519) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
PubChem CID90140519
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
SMILESCCS(C)(=O)=Nc1cc(C)c2c(Nc3cccnc3OC3CCC(O)CC3)ncnc2c1
InChIInChI=1S/C23H29N5O3S/c1-4-32(3,30)28-16-12-15(2)21-20(13-16)25-14-26-22(21)27-19-6-5-11-24-23(19)31-18-9-7-17(29)8-10-18/h5-6,11-14,17-18,29H,4,7-10H2,1-3H3,(H,25,26,27)
InChIKeyFLHUBUVZQHWDSR-UHFFFAOYSA-N
XLogP4.51
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol?
The IUPAC name of 4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol (CID 90140519) is 4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol is CCS(C)(=O)=Nc1cc(C)c2c(Nc3cccnc3OC3CCC(O)CC3)ncnc2c1.
What is the InChIKey of 4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol?
The InChIKey is FLHUBUVZQHWDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-4-32(3,30)28-16-12-15(2)21-20(13-16)25-14-26-22(21)27-19-6-5-11-24-23(19)31-18-9-7-17(29)8-10-18/h5-6,11-14,17-18,29H,4,7-10H2,1-3H3,(H,25,26,27).
What are the key properties of 4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol?
4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol has a molecular weight of 455.58 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol is sourced from PubChem (CID 90140519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).