2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C22H31N9 — CID 176723501

About 2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723501) has the molecular formula C22H31N9 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 176723501
• Molecular Formula: C22H31N9
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.27
• IUPAC Name: 2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN(CC3CC3)CC2)C1
• InChI: InChI=1S/C22H31N9/c1-17-11-24-21(26-19-12-25-28(2)14-19)27-20(17)30-15-22(16-30,5-6-23)31-9-7-29(8-10-31)13-18-3-4-18/h11-12,14,18H,3-5,7-10,13,15-16H2,1-2H3,(H,24,26,27)
• InChIKey: USGLLBHVFQBJDU-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 89.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723501) is 2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN(CC3CC3)CC2)C1.

What is the InChIKey of 2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is USGLLBHVFQBJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9/c1-17-11-24-21(26-19-12-25-28(2)14-19)27-20(17)30-15-22(16-30,5-6-23)31-9-7-29(8-10-31)13-18-3-4-18/h11-12,14,18H,3-5,7-10,13,15-16H2,1-2H3,(H,24,26,27).

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

2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 421.55 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).