2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H31N9S — CID 176723872

About 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723872) has the molecular formula C21H31N9S and a molecular weight of 441.61 g/mol. Its IUPAC name is 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 176723872
• Molecular Formula: C21H31N9S
• Molecular Weight: 441.61 g/mol
• Exact Mass: 441.24
• IUPAC Name: 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: CNCCN1CCN(C2(CC#N)CN(c3nc(Nc4cc(C)ns4)ncc3C)C2)CC1
• InChI: InChI=1S/C21H31N9S/c1-16-13-24-20(25-18-12-17(2)27-31-18)26-19(16)29-14-21(15-29,4-5-22)30-10-8-28(9-11-30)7-6-23-3/h12-13,23H,4,6-11,14-15H2,1-3H3,(H,24,25,26)
• InChIKey: WFZSTKJHEUNFKQ-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 96.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.61
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723872) is 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is CNCCN1CCN(C2(CC#N)CN(c3nc(Nc4cc(C)ns4)ncc3C)C2)CC1.

What is the InChIKey of 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is WFZSTKJHEUNFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N9S/c1-16-13-24-20(25-18-12-17(2)27-31-18)26-19(16)29-14-21(15-29,4-5-22)30-10-8-28(9-11-30)7-6-23-3/h12-13,23H,4,6-11,14-15H2,1-3H3,(H,24,25,26).

What are the key properties of 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 441.61 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).