6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile

C35H39N7O2 — CID 178044898

About 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile

6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile (PubChem CID 178044898) has the molecular formula C35H39N7O2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile
• PubChem CID: 178044898
• Molecular Formula: C35H39N7O2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.32
• IUPAC Name: 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile
• SMILES: CCc1ccc(N)c(C#N)c1C1CCCc2c(-c3nc(O[C@@H](C)C4CCCN4C)cc(N4Cc5ccccc5C4)n3)noc21
• InChI: InChI=1S/C35H39N7O2/c1-4-22-14-15-28(37)27(18-36)32(22)25-11-7-12-26-33(40-44-34(25)26)35-38-30(42-19-23-9-5-6-10-24(23)20-42)17-31(39-35)43-21(2)29-13-8-16-41(29)3/h5-6,9-10,14-15,17,21,25,29H,4,7-8,11-13,16,19-20,37H2,1-3H3/t21-,25?,29?/m0/s1
• InChIKey: XUJVNSPDTPBBEK-GSYIRYNPSA-N
• XLogP: 6.00
• TPSA: 117.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

The IUPAC name of 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile (CID 178044898) is 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile.

What is the SMILES notation for 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

The canonical SMILES for 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile is CCc1ccc(N)c(C#N)c1C1CCCc2c(-c3nc(O[C@@H](C)C4CCCN4C)cc(N4Cc5ccccc5C4)n3)noc21.

What is the InChIKey of 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

The InChIKey is XUJVNSPDTPBBEK-GSYIRYNPSA-N. The full InChI is InChI=1S/C35H39N7O2/c1-4-22-14-15-28(37)27(18-36)32(22)25-11-7-12-26-33(40-44-34(25)26)35-38-30(42-19-23-9-5-6-10-24(23)20-42)17-31(39-35)43-21(2)29-13-8-16-41(29)3/h5-6,9-10,14-15,17,21,25,29H,4,7-8,11-13,16,19-20,37H2,1-3H3/t21-,25?,29?/m0/s1.

What are the key properties of 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile has a molecular weight of 589.74 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[3-[4-(1,3-dihydroisoindol-2-yl)-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile is sourced from PubChem (CID 178044898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).