5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C16H20ClFN8 — CID 123661444

About 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 123661444) has the molecular formula C16H20ClFN8 and a molecular weight of 378.84 g/mol. Its IUPAC name is 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 123661444
• Molecular Formula: C16H20ClFN8
• Molecular Weight: 378.84 g/mol
• Exact Mass: 378.15
• IUPAC Name: 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: [C-]#[N+]CCN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl
• InChI: InChI=1S/C16H20ClFN8/c1-19-3-4-26-9-11(18)5-13(26)7-20-15-14(17)8-21-16(24-15)23-12-6-22-25(2)10-12/h6,8,10-11,13H,3-5,7,9H2,2H3,(H2,20,21,23,24)/t11-,13-/m0/s1
• InChIKey: SMOVMZQQPALFOW-AAEUAGOBSA-N
• XLogP: 2.35
• TPSA: 75.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.84
LogP ≤ 5	2.35
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 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 123661444) is 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is [C-]#[N+]CCN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl.

What is the InChIKey of 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is SMOVMZQQPALFOW-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H20ClFN8/c1-19-3-4-26-9-11(18)5-13(26)7-20-15-14(17)8-21-16(24-15)23-12-6-22-25(2)10-12/h6,8,10-11,13H,3-5,7,9H2,2H3,(H2,20,21,23,24)/t11-,13-/m0/s1.

What are the key properties of 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 378.84 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123661444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).