5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine

C22H24N6O3S — CID 123609036

IUPAC5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine
SMILESC=S(C)(=O)Nc1cc(C)c2c(Nc3cccnc3O[C@H](C)c3cc(C)no3)ncnc2c1
InChIInChI=1S/C22H24N6O3S/c1-13-9-16(28-32(4,5)29)11-18-20(13)21(25-12-24-18)26-17-7-6-8-23-22(17)30-15(3)19-10-14(2)27-31-19/h6-12,15H,4H2,1-3,5H3,(H,28,29)(H,24,25,26)/t15-,32?/m1/s1
InChIKeyZKLUWCAWTITVSE-AFNFGUAVSA-N
MW452.54 g/mol
LogP4.19
Rot. Bonds7

About 5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine

5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine (PubChem CID 123609036) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine
PubChem CID123609036
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine
SMILESC=S(C)(=O)Nc1cc(C)c2c(Nc3cccnc3O[C@H](C)c3cc(C)no3)ncnc2c1
InChIInChI=1S/C22H24N6O3S/c1-13-9-16(28-32(4,5)29)11-18-20(13)21(25-12-24-18)26-17-7-6-8-23-22(17)30-15(3)19-10-14(2)27-31-19/h6-12,15H,4H2,1-3,5H3,(H,28,29)(H,24,25,26)/t15-,32?/m1/s1
InChIKeyZKLUWCAWTITVSE-AFNFGUAVSA-N
XLogP4.19
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine?
The IUPAC name of 5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine (CID 123609036) is 5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine.
What is the SMILES notation for 5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine?
The canonical SMILES for 5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine is C=S(C)(=O)Nc1cc(C)c2c(Nc3cccnc3O[C@H](C)c3cc(C)no3)ncnc2c1.
What is the InChIKey of 5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine?
The InChIKey is ZKLUWCAWTITVSE-AFNFGUAVSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-13-9-16(28-32(4,5)29)11-18-20(13)21(25-12-24-18)26-17-7-6-8-23-22(17)30-15(3)19-10-14(2)27-31-19/h6-12,15H,4H2,1-3,5H3,(H,28,29)(H,24,25,26)/t15-,32?/m1/s1.
What are the key properties of 5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine?
5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine has a molecular weight of 452.54 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-[2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]-3-pyridinyl]quinazoline-4,7-diamine is sourced from PubChem (CID 123609036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).