benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine

C30H31N5O3 — CID 122437203

About benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine

benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine (PubChem CID 122437203) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine.

Molecular Properties

• Compound Name: benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine
• PubChem CID: 122437203
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OC)c(NC4CCNCC4)cc23)c1.O=COCc1ccccc1
• InChI: InChI=1S/C22H23N5O.C8H8O2/c1-3-15-5-4-6-17(11-15)27-22-18-12-20(26-16-7-9-23-10-8-16)21(28-2)13-19(18)24-14-25-22;9-7-10-6-8-4-2-1-3-5-8/h1,4-6,11-14,16,23,26H,7-10H2,2H3,(H,24,25,27);1-5,7H,6H2
• InChIKey: MZJBGIQNKXILLJ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine?

The IUPAC name of benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine (CID 122437203) is benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine.

What is the SMILES notation for benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine?

The canonical SMILES for benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine is C#Cc1cccc(Nc2ncnc3cc(OC)c(NC4CCNCC4)cc23)c1.O=COCc1ccccc1.

What is the InChIKey of benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine?

The InChIKey is MZJBGIQNKXILLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O.C8H8O2/c1-3-15-5-4-6-17(11-15)27-22-18-12-20(26-16-7-9-23-10-8-16)21(28-2)13-19(18)24-14-25-22;9-7-10-6-8-4-2-1-3-5-8/h1,4-6,11-14,16,23,26H,7-10H2,2H3,(H,24,25,27);1-5,7H,6H2.

What are the key properties of benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine?

benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine has a molecular weight of 509.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl formate;4-N-(3-ethynylphenyl)-7-methoxy-6-N-piperidin-4-ylquinazoline-4,6-diamine is sourced from PubChem (CID 122437203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).