[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate

C24H27FN10O2 — CID 146398967

About [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate

[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 146398967) has the molecular formula C24H27FN10O2 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 146398967
• Molecular Formula: C24H27FN10O2
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.23
• IUPAC Name: [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCN(C(=O)O[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1
• InChI: InChI=1S/C24H27FN10O2/c1-15-10-20(29-21-11-16(2)31-32-21)30-23(28-15)33-6-8-34(9-7-33)24(36)37-17(3)18-4-5-22(26-12-18)35-14-19(25)13-27-35/h4-5,10-14,17H,6-9H2,1-3H3,(H2,28,29,30,31,32)/t17-/m0/s1
• InChIKey: UJSFHFPRFNJHMQ-KRWDZBQOSA-N
• XLogP: 3.30
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate (CID 146398967) is [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCN(C(=O)O[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1.

What is the InChIKey of [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is UJSFHFPRFNJHMQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27FN10O2/c1-15-10-20(29-21-11-16(2)31-32-21)30-23(28-15)33-6-8-34(9-7-33)24(36)37-17(3)18-4-5-22(26-12-18)35-14-19(25)13-27-35/h4-5,10-14,17H,6-9H2,1-3H3,(H2,28,29,30,31,32)/t17-/m0/s1.

What are the key properties of [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?

[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 506.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl] 4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146398967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).