2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile

C16H21FN8 — CID 123990641

About 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile

2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile (PubChem CID 123990641) has the molecular formula C16H21FN8 and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile
• PubChem CID: 123990641
• Molecular Formula: C16H21FN8
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.19
• IUPAC Name: 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1NCC1CC(F)CN1CC#N
• InChI: InChI=1S/C16H21FN8/c1-11-6-20-16(22-13-7-21-24(2)10-13)23-15(11)19-8-14-5-12(17)9-25(14)4-3-18/h6-7,10,12,14H,4-5,8-9H2,1-2H3,(H2,19,20,22,23)
• InChIKey: WIAHVYCQTMEZOK-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.40
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile?

The IUPAC name of 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile (CID 123990641) is 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile?

The canonical SMILES for 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile is Cc1cnc(Nc2cnn(C)c2)nc1NCC1CC(F)CN1CC#N.

What is the InChIKey of 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile?

The InChIKey is WIAHVYCQTMEZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN8/c1-11-6-20-16(22-13-7-21-24(2)10-13)23-15(11)19-8-14-5-12(17)9-25(14)4-3-18/h6-7,10,12,14H,4-5,8-9H2,1-2H3,(H2,19,20,22,23).

What are the key properties of 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile?

2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile has a molecular weight of 344.40 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 123990641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).