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

C27H25N9O2 — CID 137376533

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

(E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide (PubChem CID 137376533) has the molecular formula C27H25N9O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is (E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide
• PubChem CID: 137376533
• Molecular Formula: C27H25N9O2
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.21
• IUPAC Name: (E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide
• SMILES: Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4)cc23)ccc1Oc1cc2nncn2cn1
• InChI: InChI=1S/C27H25N9O2/c1-17-11-19(5-8-23(17)38-26-13-24-35-32-16-36(24)15-31-26)34-27-21-12-20(4-7-22(21)29-14-30-27)33-25(37)9-6-18-3-2-10-28-18/h4-9,11-16,18,28H,2-3,10H2,1H3,(H,33,37)(H,29,30,34)/b9-6+/t18-/m1/s1
• InChIKey: IQUKOIQGFXZGRK-AHKGRUIUSA-N
• XLogP: 4.16
• TPSA: 131.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
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)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide (CID 137376533) is (E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide is Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4)cc23)ccc1Oc1cc2nncn2cn1.

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

The InChIKey is IQUKOIQGFXZGRK-AHKGRUIUSA-N. The full InChI is InChI=1S/C27H25N9O2/c1-17-11-19(5-8-23(17)38-26-13-24-35-32-16-36(24)15-31-26)34-27-21-12-20(4-7-22(21)29-14-30-27)33-25(37)9-6-18-3-2-10-28-18/h4-9,11-16,18,28H,2-3,10H2,1H3,(H,33,37)(H,29,30,34)/b9-6+/t18-/m1/s1.

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

(E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide has a molecular weight of 507.56 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 137376533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).