N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide

C36H42F3N5O3 — CID 162582367

About N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide

N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (PubChem CID 162582367) has the molecular formula C36H42F3N5O3 and a molecular weight of 649.76 g/mol. Its IUPAC name is N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
• PubChem CID: 162582367
• Molecular Formula: C36H42F3N5O3
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.32
• IUPAC Name: N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
• SMILES: CCOc1ccc(-n2c(C(CCN)N(CCC3CCCN3C)C(=O)Cc3ccc(C(C)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C36H42F3N5O3/c1-4-47-27-14-12-26(13-15-27)44-34(41-31-10-6-5-9-28(31)35(44)46)32(17-19-40)43(21-18-25-8-7-20-42(25)3)33(45)23-24-11-16-29(30(37)22-24)36(2,38)39/h5-6,9-16,22,25,32H,4,7-8,17-21,23,40H2,1-3H3
• InChIKey: KMPPRKMVXNFNNO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 93.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?

The IUPAC name of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (CID 162582367) is N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.

What is the SMILES notation for N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?

The canonical SMILES for N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is CCOc1ccc(-n2c(C(CCN)N(CCC3CCCN3C)C(=O)Cc3ccc(C(C)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?

The InChIKey is KMPPRKMVXNFNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N5O3/c1-4-47-27-14-12-26(13-15-27)44-34(41-31-10-6-5-9-28(31)35(44)46)32(17-19-40)43(21-18-25-8-7-20-42(25)3)33(45)23-24-11-16-29(30(37)22-24)36(2,38)39/h5-6,9-16,22,25,32H,4,7-8,17-21,23,40H2,1-3H3.

What are the key properties of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?

N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide has a molecular weight of 649.76 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[4-(1,1-difluoroethyl)-3-fluorophenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is sourced from PubChem (CID 162582367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).