4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C28H27N7O2 — CID 59400238

About 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 59400238) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 59400238
• Molecular Formula: C28H27N7O2
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.22
• IUPAC Name: 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
• SMILES: COc1ccc(Oc2ccccc2CN2CC(Nc3nc(N)nc4[nH]ncc34)Cc3ccccc32)cc1
• InChI: InChI=1S/C28H27N7O2/c1-36-21-10-12-22(13-11-21)37-25-9-5-3-7-19(25)16-35-17-20(14-18-6-2-4-8-24(18)35)31-26-23-15-30-34-27(23)33-28(29)32-26/h2-13,15,20H,14,16-17H2,1H3,(H4,29,30,31,32,33,34)
• InChIKey: BLSFLLSOUUVNDN-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 114.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 59400238) is 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is COc1ccc(Oc2ccccc2CN2CC(Nc3nc(N)nc4[nH]ncc34)Cc3ccccc32)cc1.

What is the InChIKey of 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is BLSFLLSOUUVNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-36-21-10-12-22(13-11-21)37-25-9-5-3-7-19(25)16-35-17-20(14-18-6-2-4-8-24(18)35)31-26-23-15-30-34-27(23)33-28(29)32-26/h2-13,15,20H,14,16-17H2,1H3,(H4,29,30,31,32,33,34).

What are the key properties of 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 493.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59400238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).