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

C27H25N9O4S — CID 137397927

IUPAC2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide
SMILESCc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(N)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C27H25N9O4S/c1-17-10-19(3-6-23(17)40-26-12-25-35-33-16-36(25)15-32-26)34-27-21-11-18(2-5-22(21)30-14-31-27)24-7-4-20(39-24)13-29-8-9-41(28,37)38/h2-7,10-12,14-16,29H,8-9,13H2,1H3,(H2,28,37,38)(H,30,31,34)
InChIKeyKNTHCPRHPIHAQT-UHFFFAOYSA-N
MW571.62 g/mol
LogP3.55
Rot. Bonds10

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

2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide (PubChem CID 137397927) has the molecular formula C27H25N9O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is 2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide
PubChem CID137397927
Molecular FormulaC27H25N9O4S
Molecular Weight571.62 g/mol
Exact Mass571.18
IUPAC Name2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide
SMILESCc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(N)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C27H25N9O4S/c1-17-10-19(3-6-23(17)40-26-12-25-35-33-16-36(25)15-32-26)34-27-21-11-18(2-5-22(21)30-14-31-27)24-7-4-20(39-24)13-29-8-9-41(28,37)38/h2-7,10-12,14-16,29H,8-9,13H2,1H3,(H2,28,37,38)(H,30,31,34)
InChIKeyKNTHCPRHPIHAQT-UHFFFAOYSA-N
XLogP3.55
TPSA175.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide?
The IUPAC name of 2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide (CID 137397927) is 2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide?
The canonical SMILES for 2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide is Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(N)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of 2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide?
The InChIKey is KNTHCPRHPIHAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O4S/c1-17-10-19(3-6-23(17)40-26-12-25-35-33-16-36(25)15-32-26)34-27-21-11-18(2-5-22(21)30-14-31-27)24-7-4-20(39-24)13-29-8-9-41(28,37)38/h2-7,10-12,14-16,29H,8-9,13H2,1H3,(H2,28,37,38)(H,30,31,34).
What are the key properties of 2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide?
2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide has a molecular weight of 571.62 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide is sourced from PubChem (CID 137397927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).