2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine

C18H24F2N8 — CID 123513596

About 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine

2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 123513596) has the molecular formula C18H24F2N8 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine
• PubChem CID: 123513596
• Molecular Formula: C18H24F2N8
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.21
• IUPAC Name: 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine
• SMILES: [C-]#[N+]CCN1CCC[C@@H]1CNc1nc(Nc2cnn(CC(F)F)c2)ncc1C
• InChI: InChI=1S/C18H24F2N8/c1-13-8-23-18(25-14-9-24-28(11-14)12-16(19)20)26-17(13)22-10-15-4-3-6-27(15)7-5-21-2/h8-9,11,15-16H,3-7,10,12H2,1H3,(H2,22,23,25,26)/t15-/m1/s1
• InChIKey: WGSNIPLPVBIRDH-OAHLLOKOSA-N
• XLogP: 2.79
• TPSA: 75.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine?

The IUPAC name of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine (CID 123513596) is 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine is [C-]#[N+]CCN1CCC[C@@H]1CNc1nc(Nc2cnn(CC(F)F)c2)ncc1C.

What is the InChIKey of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine?

The InChIKey is WGSNIPLPVBIRDH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24F2N8/c1-13-8-23-18(25-14-9-24-28(11-14)12-16(19)20)26-17(13)22-10-15-4-3-6-27(15)7-5-21-2/h8-9,11,15-16H,3-7,10,12H2,1H3,(H2,22,23,25,26)/t15-/m1/s1.

What are the key properties of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine?

2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 390.44 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2R)-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 123513596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).