2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile

C23H27N7S — CID 78829258

About 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 78829258) has the molecular formula C23H27N7S and a molecular weight of 433.59 g/mol. Its IUPAC name is 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 78829258
• Molecular Formula: C23H27N7S
• Molecular Weight: 433.59 g/mol
• Exact Mass: 433.20
• IUPAC Name: 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CC1CCc2c(sc3nc(CCN4CCN(c5ncccc5C#N)CC4)nc(N)c23)C1
• InChI: InChI=1S/C23H27N7S/c1-15-4-5-17-18(13-15)31-23-20(17)21(25)27-19(28-23)6-8-29-9-11-30(12-10-29)22-16(14-24)3-2-7-26-22/h2-3,7,15H,4-6,8-13H2,1H3,(H2,25,27,28)
• InChIKey: FBWAUFDFQGANDP-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 94.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.59
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 78829258) is 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile is CC1CCc2c(sc3nc(CCN4CCN(c5ncccc5C#N)CC4)nc(N)c23)C1.

What is the InChIKey of 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is FBWAUFDFQGANDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7S/c1-15-4-5-17-18(13-15)31-23-20(17)21(25)27-19(28-23)6-8-29-9-11-30(12-10-29)22-16(14-24)3-2-7-26-22/h2-3,7,15H,4-6,8-13H2,1H3,(H2,25,27,28).

What are the key properties of 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?

2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 433.59 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78829258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).