5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C16H17F2N7O — CID 68947236

About 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 68947236) has the molecular formula C16H17F2N7O and a molecular weight of 361.36 g/mol. Its IUPAC name is 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 68947236
• Molecular Formula: C16H17F2N7O
• Molecular Weight: 361.36 g/mol
• Exact Mass: 361.15
• IUPAC Name: 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: COC[C@@H](Nc1ncc(F)c(Nc2cc(C)[nH]n2)n1)c1ccc(F)cn1
• InChI: InChI=1S/C16H17F2N7O/c1-9-5-14(25-24-9)22-15-11(18)7-20-16(23-15)21-13(8-26-2)12-4-3-10(17)6-19-12/h3-7,13H,8H2,1-2H3,(H3,20,21,22,23,24,25)/t13-/m1/s1
• InChIKey: YNOWASDIUVDYBC-CYBMUJFWSA-N
• XLogP: 2.72
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.36
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 68947236) is 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is COC[C@@H](Nc1ncc(F)c(Nc2cc(C)[nH]n2)n1)c1ccc(F)cn1.

What is the InChIKey of 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The InChIKey is YNOWASDIUVDYBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17F2N7O/c1-9-5-14(25-24-9)22-15-11(18)7-20-16(23-15)21-13(8-26-2)12-4-3-10(17)6-19-12/h3-7,13H,8H2,1-2H3,(H3,20,21,22,23,24,25)/t13-/m1/s1.

What are the key properties of 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 361.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68947236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).