(E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide

C24H21BrN6O2 — CID 118700641

About (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide

(E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide (PubChem CID 118700641) has the molecular formula C24H21BrN6O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
• PubChem CID: 118700641
• Molecular Formula: C24H21BrN6O2
• Molecular Weight: 505.38 g/mol
• Exact Mass: 504.09
• IUPAC Name: (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
• SMILES: CC/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Br)c3)ncnc2cn1
• InChI: InChI=1S/C24H21BrN6O2/c1-2-3-7-23(32)31-22-12-18-20(13-27-22)28-15-29-24(18)30-16-8-9-21(19(25)11-16)33-14-17-6-4-5-10-26-17/h3-13,15H,2,14H2,1H3,(H,27,31,32)(H,28,29,30)/b7-3+
• InChIKey: YIJCHQUBDHAKFJ-XVNBXDOJSA-N
• XLogP: 5.41
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide?

The IUPAC name of (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide (CID 118700641) is (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide?

The canonical SMILES for (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide is CC/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Br)c3)ncnc2cn1.

What is the InChIKey of (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide?

The InChIKey is YIJCHQUBDHAKFJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C24H21BrN6O2/c1-2-3-7-23(32)31-22-12-18-20(13-27-22)28-15-29-24(18)30-16-8-9-21(19(25)11-16)33-14-17-6-4-5-10-26-17/h3-13,15H,2,14H2,1H3,(H,27,31,32)(H,28,29,30)/b7-3+.

What are the key properties of (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide?

(E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide has a molecular weight of 505.38 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide is sourced from PubChem (CID 118700641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).