(2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol

C20H26ClFN8O4 — CID 71529048

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

(2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 71529048) has the molecular formula C20H26ClFN8O4 and a molecular weight of 496.93 g/mol. Its IUPAC name is (2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol
• PubChem CID: 71529048
• Molecular Formula: C20H26ClFN8O4
• Molecular Weight: 496.93 g/mol
• Exact Mass: 496.17
• IUPAC Name: (2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol
• SMILES: CCCOc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cn3)nc(NC[C@@H](O)CO)c2Cl)[nH]n1
• InChI: InChI=1S/C20H26ClFN8O4/c1-2-5-34-16-6-15(29-30-16)26-19-17(21)18(24-8-12(33)9-31)27-20(28-19)25-14(10-32)13-4-3-11(22)7-23-13/h3-4,6-7,12,14,31-33H,2,5,8-10H2,1H3,(H4,24,25,26,27,28,29,30)/t12-,14+/m1/s1
• InChIKey: VVBXOSQUAVGKRF-OCCSQVGLSA-N
• XLogP: 1.83
• TPSA: 173.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.93
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol (CID 71529048) is (2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol.

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

The canonical SMILES for (2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol is CCCOc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cn3)nc(NC[C@@H](O)CO)c2Cl)[nH]n1.

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

The InChIKey is VVBXOSQUAVGKRF-OCCSQVGLSA-N. The full InChI is InChI=1S/C20H26ClFN8O4/c1-2-5-34-16-6-15(29-30-16)26-19-17(21)18(24-8-12(33)9-31)27-20(28-19)25-14(10-32)13-4-3-11(22)7-23-13/h3-4,6-7,12,14,31-33H,2,5,8-10H2,1H3,(H4,24,25,26,27,28,29,30)/t12-,14+/m1/s1.

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

(2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 496.93 g/mol, XLogP of 1.83, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[5-chloro-2-[[(1R)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]amino]-6-[(3-propoxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 71529048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).