(E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide

C26H25N9O2 — CID 137376586

IUPAC(E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C26H25N9O2/c1-17-11-18(7-9-22(17)37-25-13-23-33-30-16-35(23)15-29-25)32-26-20-12-19(6-8-21(20)27-14-28-26)31-24(36)5-4-10-34(2)3/h4-9,11-16H,10H2,1-3H3,(H,31,36)(H,27,28,32)/b5-4+
InChIKeyFHOMWNVSSMYQJF-SNAWJCMRSA-N
MW495.55 g/mol
LogP3.97
Rot. Bonds8

About (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide (PubChem CID 137376586) has the molecular formula C26H25N9O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide
PubChem CID137376586
Molecular FormulaC26H25N9O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name(E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C26H25N9O2/c1-17-11-18(7-9-22(17)37-25-13-23-33-30-16-35(23)15-29-25)32-26-20-12-19(6-8-21(20)27-14-28-26)31-24(36)5-4-10-34(2)3/h4-9,11-16H,10H2,1-3H3,(H,31,36)(H,27,28,32)/b5-4+
InChIKeyFHOMWNVSSMYQJF-SNAWJCMRSA-N
XLogP3.97
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide (CID 137376586) is (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide is Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide?
The InChIKey is FHOMWNVSSMYQJF-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H25N9O2/c1-17-11-18(7-9-22(17)37-25-13-23-33-30-16-35(23)15-29-25)32-26-20-12-19(6-8-21(20)27-14-28-26)31-24(36)5-4-10-34(2)3/h4-9,11-16H,10H2,1-3H3,(H,31,36)(H,27,28,32)/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide has a molecular weight of 495.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 137376586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).