6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

C29H26N8O4S — CID 137398228

IUPAC6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(-c4ccc(CN5CCS(=O)(=O)CC5)o4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C29H26N8O4S/c1-19-12-21(3-6-25(19)41-28-14-27-35-33-18-37(27)17-32-28)34-29-23-13-20(2-5-24(23)30-16-31-29)26-7-4-22(40-26)15-36-8-10-42(38,39)11-9-36/h2-7,12-14,16-18H,8-11,15H2,1H3,(H,30,31,34)
InChIKeyZXCBVBJVZCQWAI-UHFFFAOYSA-N
MW582.65 g/mol
LogP4.40
Rot. Bonds7

About 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 137398228) has the molecular formula C29H26N8O4S and a molecular weight of 582.65 g/mol. Its IUPAC name is 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID137398228
Molecular FormulaC29H26N8O4S
Molecular Weight582.65 g/mol
Exact Mass582.18
IUPAC Name6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(-c4ccc(CN5CCS(=O)(=O)CC5)o4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C29H26N8O4S/c1-19-12-21(3-6-25(19)41-28-14-27-35-33-18-37(27)17-32-28)34-29-23-13-20(2-5-24(23)30-16-31-29)26-7-4-22(40-26)15-36-8-10-42(38,39)11-9-36/h2-7,12-14,16-18H,8-11,15H2,1H3,(H,30,31,34)
InChIKeyZXCBVBJVZCQWAI-UHFFFAOYSA-N
XLogP4.40
TPSA140.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The IUPAC name of 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 137398228) is 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(-c4ccc(CN5CCS(=O)(=O)CC5)o4)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is ZXCBVBJVZCQWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O4S/c1-19-12-21(3-6-25(19)41-28-14-27-35-33-18-37(27)17-32-28)34-29-23-13-20(2-5-24(23)30-16-31-29)26-7-4-22(40-26)15-36-8-10-42(38,39)11-9-36/h2-7,12-14,16-18H,8-11,15H2,1H3,(H,30,31,34).
What are the key properties of 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 582.65 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 137398228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).