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

C21H25ClFN7O2 — CID 11978448

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

2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol (PubChem CID 11978448) has the molecular formula C21H25ClFN7O2 and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]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-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol
• PubChem CID: 11978448
• Molecular Formula: C21H25ClFN7O2
• Molecular Weight: 461.93 g/mol
• Exact Mass: 461.17
• IUPAC Name: 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol
• SMILES: C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(Cl)c(NC(CO)CO)n1)c1ccc(F)cc1
• InChI: InChI=1S/C21H25ClFN7O2/c1-11(12-4-6-14(23)7-5-12)24-21-27-19(25-15(9-31)10-32)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-/m0/s1
• InChIKey: KJZIVTDADVVLOO-NSHDSACASA-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 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]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-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol (CID 11978448) is 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]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-[[(1S)-1-(4-fluorophenyl)ethyl]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-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol is C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(Cl)c(NC(CO)CO)n1)c1ccc(F)cc1.

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

The InChIKey is KJZIVTDADVVLOO-NSHDSACASA-N. The full InChI is InChI=1S/C21H25ClFN7O2/c1-11(12-4-6-14(23)7-5-12)24-21-27-19(25-15(9-31)10-32)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-/m0/s1.

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

2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,3-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 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol is sourced from PubChem (CID 11978448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).