(E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide

C30H31N7O3 — CID 171095742

About (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide

(E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide (PubChem CID 171095742) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide
• PubChem CID: 171095742
• Molecular Formula: C30H31N7O3
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.25
• IUPAC Name: (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide
• SMILES: C/C=C/C(=O)N(CC)CCCOc1cnc2c(Nc3ccc(Oc4ccc5nc[nH]c5c4)c(C)c3)ncnc2c1
• InChI: InChI=1S/C30H31N7O3/c1-4-7-28(38)37(5-2)12-6-13-39-23-16-26-29(31-17-23)30(35-19-34-26)36-21-8-11-27(20(3)14-21)40-22-9-10-24-25(15-22)33-18-32-24/h4,7-11,14-19H,5-6,12-13H2,1-3H3,(H,32,33)(H,34,35,36)/b7-4+
• InChIKey: GKXHHSCZZONXCB-QPJJXVBHSA-N
• XLogP: 5.94
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide?

The IUPAC name of (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide (CID 171095742) is (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide.

What is the SMILES notation for (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide?

The canonical SMILES for (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide is C/C=C/C(=O)N(CC)CCCOc1cnc2c(Nc3ccc(Oc4ccc5nc[nH]c5c4)c(C)c3)ncnc2c1.

What is the InChIKey of (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide?

The InChIKey is GKXHHSCZZONXCB-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-4-7-28(38)37(5-2)12-6-13-39-23-16-26-29(31-17-23)30(35-19-34-26)36-21-8-11-27(20(3)14-21)40-22-9-10-24-25(15-22)33-18-32-24/h4,7-11,14-19H,5-6,12-13H2,1-3H3,(H,32,33)(H,34,35,36)/b7-4+.

What are the key properties of (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide?

(E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide has a molecular weight of 537.62 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide is sourced from PubChem (CID 171095742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).