2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C26H33N7OS — CID 178085991

About 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 178085991) has the molecular formula C26H33N7OS and a molecular weight of 491.67 g/mol. Its IUPAC name is 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 178085991
• Molecular Formula: C26H33N7OS
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.25
• IUPAC Name: 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCCc1c(-c2nccc(N3CCCN(C)CC3C)n2)noc1C1CCCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C26H33N7OS/c1-4-7-18-23(26-29-11-10-21(30-26)33-13-6-12-32(3)15-16(33)2)31-34-24(18)17-8-5-9-20-22(17)19(14-27)25(28)35-20/h10-11,16-17H,4-9,12-13,15,28H2,1-3H3
• InChIKey: RTDVUGMAELZDEU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 108.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 178085991) is 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCc1c(-c2nccc(N3CCCN(C)CC3C)n2)noc1C1CCCc2sc(N)c(C#N)c21.

What is the InChIKey of 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is RTDVUGMAELZDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7OS/c1-4-7-18-23(26-29-11-10-21(30-26)33-13-6-12-32(3)15-16(33)2)31-34-24(18)17-8-5-9-20-22(17)19(14-27)25(28)35-20/h10-11,16-17H,4-9,12-13,15,28H2,1-3H3.

What are the key properties of 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 491.67 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 178085991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).