(3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane

C21H27N5O4S — CID 159132881

IUPAC(3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane
SMILESC.Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3O[C@@H]3COC[C@@H]3O)c12
InChIInChI=1S/C20H23N5O4S.CH4/c1-12-7-13(25-30(2,3)27)8-15-18(12)19(23-11-22-15)24-14-5-4-6-21-20(14)29-17-10-28-9-16(17)26;/h4-8,11,16-17,26H,9-10H2,1-3H3,(H,22,23,24);1H4/t16-,17+;/m0./s1
InChIKeyKHCSDYXDTZIGJZ-MCJVGQIASA-N
MW445.55 g/mol
LogP3.21
Rot. Bonds5

About (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane

(3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane (PubChem CID 159132881) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane.

Molecular Properties

Compound Name(3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane
PubChem CID159132881
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name(3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane
SMILESC.Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3O[C@@H]3COC[C@@H]3O)c12
InChIInChI=1S/C20H23N5O4S.CH4/c1-12-7-13(25-30(2,3)27)8-15-18(12)19(23-11-22-15)24-14-5-4-6-21-20(14)29-17-10-28-9-16(17)26;/h4-8,11,16-17,26H,9-10H2,1-3H3,(H,22,23,24);1H4/t16-,17+;/m0./s1
InChIKeyKHCSDYXDTZIGJZ-MCJVGQIASA-N
XLogP3.21
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane with MolForge

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Launch Full Analysis

Related Compounds

7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine
CID 129256721
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine
CID 90140607
1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone
CID 118145755
4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 90140519
N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 118146032
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256753
tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 90140657
(3S,4S)-4-[5-fluoro-2-[[7-[[(4-hydroxycyclohexyl)-methyl-oxo-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256762
4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 123757531
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[4-(2-methoxyethoxy)oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 144854910
(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
CID 118145786
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane?
The IUPAC name of (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane (CID 159132881) is (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane.
What is the SMILES notation for (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane?
The canonical SMILES for (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane is C.Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3O[C@@H]3COC[C@@H]3O)c12.
What is the InChIKey of (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane?
The InChIKey is KHCSDYXDTZIGJZ-MCJVGQIASA-N. The full InChI is InChI=1S/C20H23N5O4S.CH4/c1-12-7-13(25-30(2,3)27)8-15-18(12)19(23-11-22-15)24-14-5-4-6-21-20(14)29-17-10-28-9-16(17)26;/h4-8,11,16-17,26H,9-10H2,1-3H3,(H,22,23,24);1H4/t16-,17+;/m0./s1.
What are the key properties of (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane?
(3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane has a molecular weight of 445.55 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane is sourced from PubChem (CID 159132881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).