N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide

C28H27N9O4S — CID 137376644

IUPACN-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide
SMILESCc1cc(Nc2ncnc3ccc(-c4ccc(CNCCNS(C)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C28H27N9O4S/c1-18-11-20(4-7-24(18)41-27-13-26-36-33-17-37(26)16-32-27)35-28-22-12-19(3-6-23(22)30-15-31-28)25-8-5-21(40-25)14-29-9-10-34-42(2,38)39/h3-8,11-13,15-17,29,34H,9-10,14H2,1-2H3,(H,30,31,35)
InChIKeyADTDFFFOPLFNRU-UHFFFAOYSA-N
MW585.65 g/mol
LogP3.81
Rot. Bonds11

About N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide

N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide (PubChem CID 137376644) has the molecular formula C28H27N9O4S and a molecular weight of 585.65 g/mol. Its IUPAC name is N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide
PubChem CID137376644
Molecular FormulaC28H27N9O4S
Molecular Weight585.65 g/mol
Exact Mass585.19
IUPAC NameN-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide
SMILESCc1cc(Nc2ncnc3ccc(-c4ccc(CNCCNS(C)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C28H27N9O4S/c1-18-11-20(4-7-24(18)41-27-13-26-36-33-17-37(26)16-32-27)35-28-22-12-19(3-6-23(22)30-15-31-28)25-8-5-21(40-25)14-29-9-10-34-42(2,38)39/h3-8,11-13,15-17,29,34H,9-10,14H2,1-2H3,(H,30,31,35)
InChIKeyADTDFFFOPLFNRU-UHFFFAOYSA-N
XLogP3.81
TPSA161.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide (CID 137376644) is N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide is Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCNS(C)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide?
The InChIKey is ADTDFFFOPLFNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O4S/c1-18-11-20(4-7-24(18)41-27-13-26-36-33-17-37(26)16-32-27)35-28-22-12-19(3-6-23(22)30-15-31-28)25-8-5-21(40-25)14-29-9-10-34-42(2,38)39/h3-8,11-13,15-17,29,34H,9-10,14H2,1-2H3,(H,30,31,35).
What are the key properties of N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide?
N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide has a molecular weight of 585.65 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 137376644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).