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

C21H25ClFN7O3 — CID 11167485

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

2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol (PubChem CID 11167485) has the molecular formula C21H25ClFN7O3 and a molecular weight of 477.93 g/mol. Its IUPAC name is 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol
• PubChem CID: 11167485
• Molecular Formula: C21H25ClFN7O3
• Molecular Weight: 477.93 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol
• SMILES: OCC(CO)Nc1nc(N[C@@H](CO)c2ccc(F)cc2)nc(Nc2cc(C3CC3)[nH]n2)c1Cl
• InChI: InChI=1S/C21H25ClFN7O3/c22-18-19(24-14(8-31)9-32)27-21(25-16(10-33)12-3-5-13(23)6-4-12)28-20(18)26-17-7-15(29-30-17)11-1-2-11/h3-7,11,14,16,31-33H,1-2,8-10H2,(H4,24,25,26,27,28,29,30)/t16-/m0/s1
• InChIKey: SWQAOASNZJKPPA-INIZCTEOSA-N
• XLogP: 2.52
• TPSA: 151.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.93
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol (CID 11167485) is 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol.

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

The canonical SMILES for 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol is OCC(CO)Nc1nc(N[C@@H](CO)c2ccc(F)cc2)nc(Nc2cc(C3CC3)[nH]n2)c1Cl.

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

The InChIKey is SWQAOASNZJKPPA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClFN7O3/c22-18-19(24-14(8-31)9-32)27-21(25-16(10-33)12-3-5-13(23)6-4-12)28-20(18)26-17-7-15(29-30-17)11-1-2-11/h3-7,11,14,16,31-33H,1-2,8-10H2,(H4,24,25,26,27,28,29,30)/t16-/m0/s1.

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

2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol has a molecular weight of 477.93 g/mol, XLogP of 2.52, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol is sourced from PubChem (CID 11167485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).