N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C31H38F2N4O2 — CID 46905071

About N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 46905071) has the molecular formula C31H38F2N4O2 and a molecular weight of 536.67 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 46905071
• Molecular Formula: C31H38F2N4O2
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2nc(C)ncc2C1
• InChI: InChI=1S/C31H38F2N4O2/c1-19-34-17-22-16-31(10-9-27(22)36-19,24-8-6-7-23(14-24)30(3,4)5)35-18-29(39)28(37-20(2)38)13-21-11-25(32)15-26(33)12-21/h6-8,11-12,14-15,17,28-29,35,39H,9-10,13,16,18H2,1-5H3,(H,37,38)/t28-,29+,31?/m0/s1
• InChIKey: XDGLKEPBKNWNMG-SECPYKCTSA-N
• XLogP: 4.44
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 46905071) is N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2nc(C)ncc2C1.

What is the InChIKey of N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is XDGLKEPBKNWNMG-SECPYKCTSA-N. The full InChI is InChI=1S/C31H38F2N4O2/c1-19-34-17-22-16-31(10-9-27(22)36-19,24-8-6-7-23(14-24)30(3,4)5)35-18-29(39)28(37-20(2)38)13-21-11-25(32)15-26(33)12-21/h6-8,11-12,14-15,17,28-29,35,39H,9-10,13,16,18H2,1-5H3,(H,37,38)/t28-,29+,31?/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 536.67 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 46905071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).