N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

C43H43N7O7 — CID 25141186

About N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 25141186) has the molecular formula C43H43N7O7 and a molecular weight of 769.86 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
• PubChem CID: 25141186
• Molecular Formula: C43H43N7O7
• Molecular Weight: 769.86 g/mol
• Exact Mass: 769.32
• IUPAC Name: N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
• InChI: InChI=1S/C22H23N3O4.C21H20N4O3/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1-12H,13-14,22H2,(H,24,27)(H,25,26)
• InChIKey: BZROYZWDODSCTL-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 181.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.86
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?

The IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (CID 25141186) is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.

What is the SMILES notation for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?

The canonical SMILES for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.

What is the InChIKey of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?

The InChIKey is BZROYZWDODSCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4.C21H20N4O3/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1-12H,13-14,22H2,(H,24,27)(H,25,26).

What are the key properties of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 769.86 g/mol, XLogP of 6.75, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 25141186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).