(2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol

C20H26ClFN8O3 — CID 24949706

About (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol

(2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 24949706) has the molecular formula C20H26ClFN8O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol
• PubChem CID: 24949706
• Molecular Formula: C20H26ClFN8O3
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.18
• IUPAC Name: (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol
• SMILES: CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(NC[C@@H](O)CO)c2Cl)[nH]n1
• InChI: InChI=1S/C20H26ClFN8O3/c1-10(2)33-16-6-15(29-30-16)26-19-17(21)18(24-8-13(32)9-31)27-20(28-19)25-11(3)14-5-4-12(22)7-23-14/h4-7,10-11,13,31-32H,8-9H2,1-3H3,(H4,24,25,26,27,28,29,30)/t11-,13+/m0/s1
• InChIKey: DDHJVOBBPHLDFD-WCQYABFASA-N
• XLogP: 2.86
• TPSA: 153.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol?

The IUPAC name of (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol (CID 24949706) is (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol.

What is the SMILES notation for (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol?

The canonical SMILES for (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol is CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(NC[C@@H](O)CO)c2Cl)[nH]n1.

What is the InChIKey of (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol?

The InChIKey is DDHJVOBBPHLDFD-WCQYABFASA-N. The full InChI is InChI=1S/C20H26ClFN8O3/c1-10(2)33-16-6-15(29-30-16)26-19-17(21)18(24-8-13(32)9-31)27-20(28-19)25-11(3)14-5-4-12(22)7-23-14/h4-7,10-11,13,31-32H,8-9H2,1-3H3,(H4,24,25,26,27,28,29,30)/t11-,13+/m0/s1.

What are the key properties of (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol?

(2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 480.93 g/mol, XLogP of 2.86, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[5-chloro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 24949706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).