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

C30H37F2N5O2 — CID 46877606

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

N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 46877606) has the molecular formula C30H37F2N5O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-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-[[2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 46877606
• Molecular Formula: C30H37F2N5O2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.29
• IUPAC Name: N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-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(N)ncc2C1
• InChI: InChI=1S/C30H37F2N5O2/c1-18(38)36-26(12-19-10-23(31)14-24(32)11-19)27(39)17-35-30(22-7-5-6-21(13-22)29(2,3)4)9-8-25-20(15-30)16-34-28(33)37-25/h5-7,10-11,13-14,16,26-27,35,39H,8-9,12,15,17H2,1-4H3,(H,36,38)(H2,33,34,37)/t26-,27+,30?/m0/s1
• InChIKey: LUWOLSNFQZQQJX-SDLWSTGNSA-N
• XLogP: 3.72
• TPSA: 113.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-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-[[2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 46877606) is N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-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-[[2-amino-6-(3-tert-butylphenyl)-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-[[2-amino-6-(3-tert-butylphenyl)-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(N)ncc2C1.

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

The InChIKey is LUWOLSNFQZQQJX-SDLWSTGNSA-N. The full InChI is InChI=1S/C30H37F2N5O2/c1-18(38)36-26(12-19-10-23(31)14-24(32)11-19)27(39)17-35-30(22-7-5-6-21(13-22)29(2,3)4)9-8-25-20(15-30)16-34-28(33)37-25/h5-7,10-11,13-14,16,26-27,35,39H,8-9,12,15,17H2,1-4H3,(H,36,38)(H2,33,34,37)/t26-,27+,30?/m0/s1.

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

N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 537.66 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 46877606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).