6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine

C33H30N6O3S — CID 46077034

About 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine

6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 46077034) has the molecular formula C33H30N6O3S and a molecular weight of 590.71 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine
• PubChem CID: 46077034
• Molecular Formula: C33H30N6O3S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.21
• IUPAC Name: 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine
• SMILES: Cc1ccc(Cc2nc(N3CCCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c3c(-c4cccnc4)noc3n2)cc1
• InChI: InChI=1S/C33H30N6O3S/c1-23-9-11-24(12-10-23)20-29-35-32(30-31(37-42-33(30)36-29)27-8-4-15-34-22-27)38-16-5-17-39(19-18-38)43(40,41)28-14-13-25-6-2-3-7-26(25)21-28/h2-4,6-15,21-22H,5,16-20H2,1H3
• InChIKey: GZVHVWAGNDDWQV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 105.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine?

The IUPAC name of 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine (CID 46077034) is 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine.

What is the SMILES notation for 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine?

The canonical SMILES for 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine is Cc1ccc(Cc2nc(N3CCCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c3c(-c4cccnc4)noc3n2)cc1.

What is the InChIKey of 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine?

The InChIKey is GZVHVWAGNDDWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O3S/c1-23-9-11-24(12-10-23)20-29-35-32(30-31(37-42-33(30)36-29)27-8-4-15-34-22-27)38-16-5-17-39(19-18-38)43(40,41)28-14-13-25-6-2-3-7-26(25)21-28/h2-4,6-15,21-22H,5,16-20H2,1H3.

What are the key properties of 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine?

6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 590.71 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 46077034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).