7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine

C21H25N5O4S — CID 129256721

IUPAC7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine
SMILESCO[C@@H]1COC[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12
InChIInChI=1S/C21H25N5O4S/c1-13-8-14(26-31(3,4)27)9-16-19(13)20(24-12-23-16)25-15-6-5-7-22-21(15)30-18-11-29-10-17(18)28-2/h5-9,12,17-18H,10-11H2,1-4H3,(H,23,24,25)/t17-,18-/m1/s1
InChIKeyUTWCFBLJBYTRFT-QZTJIDSGSA-N
MW443.53 g/mol
LogP3.23
Rot. Bonds6

About 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine

7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine (PubChem CID 129256721) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine
PubChem CID129256721
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine
SMILESCO[C@@H]1COC[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12
InChIInChI=1S/C21H25N5O4S/c1-13-8-14(26-31(3,4)27)9-16-19(13)20(24-12-23-16)25-15-6-5-7-22-21(15)30-18-11-29-10-17(18)28-2/h5-9,12,17-18H,10-11H2,1-4H3,(H,23,24,25)/t17-,18-/m1/s1
InChIKeyUTWCFBLJBYTRFT-QZTJIDSGSA-N
XLogP3.23
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine with MolForge

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Related Compounds

(3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane
CID 159132881
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
N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 118146032
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]-N-[4-fluoro-2-[4-(2-methoxyethoxy)oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 144854910
tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 90140657
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]oxy]phenyl]-5-methylquinazolin-4-amine
CID 118145753
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane
CID 158893420
1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 118146055

Frequently Asked Questions

What is the IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine?
The IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine (CID 129256721) is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine.
What is the SMILES notation for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine?
The canonical SMILES for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine is CO[C@@H]1COC[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12.
What is the InChIKey of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine?
The InChIKey is UTWCFBLJBYTRFT-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-13-8-14(26-31(3,4)27)9-16-19(13)20(24-12-23-16)25-15-6-5-7-22-21(15)30-18-11-29-10-17(18)28-2/h5-9,12,17-18H,10-11H2,1-4H3,(H,23,24,25)/t17-,18-/m1/s1.
What are the key properties of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine?
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine has a molecular weight of 443.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine is sourced from PubChem (CID 129256721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).