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

C32H29N9O2 — CID 137376582

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

(E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide (PubChem CID 137376582) has the molecular formula C32H29N9O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide
• PubChem CID: 137376582
• Molecular Formula: C32H29N9O2
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.24
• IUPAC Name: (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide
• SMILES: Cc1cc(Nc2ncnc3ccc(-c4cccc(NC(=O)/C=C/CN(C)C)c4)cc23)ccc1Oc1cc2nncn2cn1
• InChI: InChI=1S/C32H29N9O2/c1-21-14-25(10-12-28(21)43-31-17-29-39-36-20-41(29)19-35-31)38-32-26-16-23(9-11-27(26)33-18-34-32)22-6-4-7-24(15-22)37-30(42)8-5-13-40(2)3/h4-12,14-20H,13H2,1-3H3,(H,37,42)(H,33,34,38)/b8-5+
• InChIKey: TVODWEYOSDAJKR-VMPITWQZSA-N
• XLogP: 5.64
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide (CID 137376582) is (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide is Cc1cc(Nc2ncnc3ccc(-c4cccc(NC(=O)/C=C/CN(C)C)c4)cc23)ccc1Oc1cc2nncn2cn1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide?

The InChIKey is TVODWEYOSDAJKR-VMPITWQZSA-N. The full InChI is InChI=1S/C32H29N9O2/c1-21-14-25(10-12-28(21)43-31-17-29-39-36-20-41(29)19-35-31)38-32-26-16-23(9-11-27(26)33-18-34-32)22-6-4-7-24(15-22)37-30(42)8-5-13-40(2)3/h4-12,14-20H,13H2,1-3H3,(H,37,42)(H,33,34,38)/b8-5+.

What are the key properties of (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide has a molecular weight of 571.65 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide is sourced from PubChem (CID 137376582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).