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

C21H25ClFN7O2 — CID 24949245

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

(2R)-3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 24949245) has the molecular formula C21H25ClFN7O2 and a molecular weight of 461.93 g/mol. Its IUPAC name is (2R)-3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,2-diol
• PubChem CID: 24949245
• Molecular Formula: C21H25ClFN7O2
• Molecular Weight: 461.93 g/mol
• Exact Mass: 461.17
• IUPAC Name: (2R)-3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,2-diol
• SMILES: C[C@H](Nc1nc(NC[C@@H](O)CO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
• InChI: InChI=1S/C21H25ClFN7O2/c1-11(12-4-6-14(23)7-5-12)25-21-27-19(24-9-15(32)10-31)18(22)20(28-21)26-17-8-16(29-30-17)13-2-3-13/h4-8,11,13,15,31-32H,2-3,9-10H2,1H3,(H4,24,25,26,27,28,29,30)/t11-,15+/m0/s1
• InChIKey: QYHMOKNPHPUZBC-XHDPSFHLSA-N
• XLogP: 3.55
• TPSA: 131.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.93
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,2-diol (CID 24949245) is (2R)-3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,2-diol.

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

The canonical SMILES for (2R)-3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,2-diol is C[C@H](Nc1nc(NC[C@@H](O)CO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1.

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

The InChIKey is QYHMOKNPHPUZBC-XHDPSFHLSA-N. The full InChI is InChI=1S/C21H25ClFN7O2/c1-11(12-4-6-14(23)7-5-12)25-21-27-19(24-9-15(32)10-31)18(22)20(28-21)26-17-8-16(29-30-17)13-2-3-13/h4-8,11,13,15,31-32H,2-3,9-10H2,1H3,(H4,24,25,26,27,28,29,30)/t11-,15+/m0/s1.

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

(2R)-3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 461.93 g/mol, XLogP of 3.55, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 24949245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).