5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

C18H21F2N9O — CID 16662070

About 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (PubChem CID 16662070) has the molecular formula C18H21F2N9O and a molecular weight of 417.42 g/mol. Its IUPAC name is 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
• PubChem CID: 16662070
• Molecular Formula: C18H21F2N9O
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.18
• IUPAC Name: 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)n[nH]1
• InChI: InChI=1S/C18H21F2N9O/c1-10-7-13(28-27-10)24-16-14(20)17(29-3-5-30-6-4-29)26-18(25-16)23-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H3,23,24,25,26,27,28)/t11-/m0/s1
• InChIKey: OEOAIVMRHLLTTR-NSHDSACASA-N
• XLogP: 2.33
• TPSA: 116.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?

The IUPAC name of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (CID 16662070) is 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.

What is the SMILES notation for 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?

The canonical SMILES for 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)n[nH]1.

What is the InChIKey of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?

The InChIKey is OEOAIVMRHLLTTR-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F2N9O/c1-10-7-13(28-27-10)24-16-14(20)17(29-3-5-30-6-4-29)26-18(25-16)23-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H3,23,24,25,26,27,28)/t11-/m0/s1.

What are the key properties of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?

5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine has a molecular weight of 417.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 16662070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).