4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol

C22H27N5O3S — CID 123757531

IUPAC4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
SMILESC=S(C)(=O)Nc1cc(C)c2c(Nc3cccnc3OC3CCC(O)CC3)ncnc2c1
InChIInChI=1S/C22H27N5O3S/c1-14-11-15(27-31(2,3)29)12-19-20(14)21(25-13-24-19)26-18-5-4-10-23-22(18)30-17-8-6-16(28)7-9-17/h4-5,10-13,16-17,28H,2,6-9H2,1,3H3,(H,27,29)(H,24,25,26)
InChIKeyXGLVKXDXJDOICL-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.43
Rot. Bonds6

About 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol

4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol (PubChem CID 123757531) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
PubChem CID123757531
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
SMILESC=S(C)(=O)Nc1cc(C)c2c(Nc3cccnc3OC3CCC(O)CC3)ncnc2c1
InChIInChI=1S/C22H27N5O3S/c1-14-11-15(27-31(2,3)29)12-19-20(14)21(25-13-24-19)26-18-5-4-10-23-22(18)30-17-8-6-16(28)7-9-17/h4-5,10-13,16-17,28H,2,6-9H2,1,3H3,(H,27,29)(H,24,25,26)
InChIKeyXGLVKXDXJDOICL-UHFFFAOYSA-N
XLogP3.43
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 90140519
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine
CID 90140607
5,7-dimethyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine
CID 123801543
(3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane
CID 159132881
4-N-[2-(1,3-dioxan-5-yloxy)-4-fluorophenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123770047
4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123585051
4-N-(2-cyclohexyloxy-3-pyridinyl)-5-methylquinazoline-4,7-diamine;methanol;methylsulfanylmethane
CID 144622947
5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol
CID 123276195
4-N-[2-(3-ethenylcyclobutyl)oxy-4-fluorophenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123618376
4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol
CID 144622867
3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one
CID 123946237
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine
CID 129256721

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol?
The IUPAC name of 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol (CID 123757531) is 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol is C=S(C)(=O)Nc1cc(C)c2c(Nc3cccnc3OC3CCC(O)CC3)ncnc2c1.
What is the InChIKey of 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol?
The InChIKey is XGLVKXDXJDOICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-11-15(27-31(2,3)29)12-19-20(14)21(25-13-24-19)26-18-5-4-10-23-22(18)30-17-8-6-16(28)7-9-17/h4-5,10-13,16-17,28H,2,6-9H2,1,3H3,(H,27,29)(H,24,25,26).
What are the key properties of 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol?
4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol has a molecular weight of 441.56 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol is sourced from PubChem (CID 123757531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).