methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate

C30H29N5O3 — CID 174382691

About methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate

methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate (PubChem CID 174382691) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
• PubChem CID: 174382691
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(CC#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3c2)CC1
• InChI: InChI=1S/C30H29N5O3/c1-22-19-24(11-13-28(22)38-25-8-4-3-5-9-25)33-29-26-20-23(10-12-27(26)31-21-32-29)7-6-14-34-15-17-35(18-16-34)30(36)37-2/h3-5,8-13,19-21H,14-18H2,1-2H3,(H,31,32,33)
• InChIKey: VRAHXMIYKYJUGO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate (CID 174382691) is methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate is COC(=O)N1CCN(CC#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3c2)CC1.

What is the InChIKey of methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate?

The InChIKey is VRAHXMIYKYJUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-22-19-24(11-13-28(22)38-25-8-4-3-5-9-25)33-29-26-20-23(10-12-27(26)31-21-32-29)7-6-14-34-15-17-35(18-16-34)30(36)37-2/h3-5,8-13,19-21H,14-18H2,1-2H3,(H,31,32,33).

What are the key properties of methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate?

methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate is sourced from PubChem (CID 174382691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).