4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine

C16H16F2N8 — CID 16659681

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 16659681) has the molecular formula C16H16F2N8 and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
• PubChem CID: 16659681
• Molecular Formula: C16H16F2N8
• Molecular Weight: 358.36 g/mol
• Exact Mass: 358.15
• IUPAC Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
• SMILES: C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1
• InChI: InChI=1S/C16H16F2N8/c1-8(14-19-5-10(17)6-20-14)22-16-21-7-11(18)15(24-16)23-13-4-12(25-26-13)9-2-3-9/h4-9H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t8-/m0/s1
• InChIKey: PFXXPRYKFJNBAN-QMMMGPOBSA-N
• XLogP: 3.06
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.36
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine (CID 16659681) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine is C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1.

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

The InChIKey is PFXXPRYKFJNBAN-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16F2N8/c1-8(14-19-5-10(17)6-20-14)22-16-21-7-11(18)15(24-16)23-13-4-12(25-26-13)9-2-3-9/h4-9H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t8-/m0/s1.

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

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 358.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 16659681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).