(2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol

C19H24FN7O2 — CID 24949705

About (2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol

(2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 24949705) has the molecular formula C19H24FN7O2 and a molecular weight of 401.45 g/mol. Its IUPAC name is (2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol
• PubChem CID: 24949705
• Molecular Formula: C19H24FN7O2
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.20
• IUPAC Name: (2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol
• SMILES: Cc1cc(Nc2cc(NC[C@@H](O)CO)nc(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1
• InChI: InChI=1S/C19H24FN7O2/c1-11-7-18(27-26-11)23-17-8-16(21-9-15(29)10-28)24-19(25-17)22-12(2)13-3-5-14(20)6-4-13/h3-8,12,15,28-29H,9-10H2,1-2H3,(H4,21,22,23,24,25,26,27)/t12-,15+/m0/s1
• InChIKey: DGMFWDCPJFKXRN-SWLSCSKDSA-N
• XLogP: 2.33
• TPSA: 131.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol (CID 24949705) is (2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol.

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

The canonical SMILES for (2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol is Cc1cc(Nc2cc(NC[C@@H](O)CO)nc(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1.

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

The InChIKey is DGMFWDCPJFKXRN-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H24FN7O2/c1-11-7-18(27-26-11)23-17-8-16(21-9-15(29)10-28)24-19(25-17)22-12(2)13-3-5-14(20)6-4-13/h3-8,12,15,28-29H,9-10H2,1-2H3,(H4,21,22,23,24,25,26,27)/t12-,15+/m0/s1.

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

(2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 401.45 g/mol, XLogP of 2.33, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 24949705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).