tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate

C32H34N6O3 — CID 134192952

About tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate

tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate (PubChem CID 134192952) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
• PubChem CID: 134192952
• Molecular Formula: C32H34N6O3
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.27
• IUPAC Name: tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
• SMILES: CN1CCC(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)c2ccccc21
• InChI: InChI=1S/C32H34N6O3/c1-32(2,3)41-31(40)37-26-15-14-22(21-10-6-5-7-11-21)18-27(26)35-29(39)23-19-33-30(34-20-23)36-25-16-17-38(4)28-13-9-8-12-24(25)28/h5-15,18-20,25H,16-17H2,1-4H3,(H,35,39)(H,37,40)(H,33,34,36)
• InChIKey: JVFYDBKLKYBNIF-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate (CID 134192952) is tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate is CN1CCC(Nc2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)c2ccccc21.

What is the InChIKey of tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?

The InChIKey is JVFYDBKLKYBNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-32(2,3)41-31(40)37-26-15-14-22(21-10-6-5-7-11-21)18-27(26)35-29(39)23-19-33-30(34-20-23)36-25-16-17-38(4)28-13-9-8-12-24(25)28/h5-15,18-20,25H,16-17H2,1-4H3,(H,35,39)(H,37,40)(H,33,34,36).

What are the key properties of tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?

tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 6.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[(1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate is sourced from PubChem (CID 134192952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).