tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate

C27H38FN9O2 — CID 118494633

About tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 118494633) has the molecular formula C27H38FN9O2 and a molecular weight of 539.66 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 118494633
• Molecular Formula: C27H38FN9O2
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.31
• IUPAC Name: tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
• SMILES: CCc1cc(Nc2ncc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)c(Nc3cc(C)n(C)n3)n2)nc(C)c1F
• InChI: InChI=1S/C27H38FN9O2/c1-9-19-13-21(30-18(4)23(19)28)32-25-29-14-20(24(33-25)31-22-12-16(2)35(8)34-22)36-10-11-37(17(3)15-36)26(38)39-27(5,6)7/h12-14,17H,9-11,15H2,1-8H3,(H2,29,30,31,32,33,34)/t17-/m0/s1
• InChIKey: DBUOGTDAJUWYBZ-KRWDZBQOSA-N
• XLogP: 4.86
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (CID 118494633) is tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is CCc1cc(Nc2ncc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)c(Nc3cc(C)n(C)n3)n2)nc(C)c1F.

What is the InChIKey of tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is DBUOGTDAJUWYBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H38FN9O2/c1-9-19-13-21(30-18(4)23(19)28)32-25-29-14-20(24(33-25)31-22-12-16(2)35(8)34-22)36-10-11-37(17(3)15-36)26(38)39-27(5,6)7/h12-14,17H,9-11,15H2,1-8H3,(H2,29,30,31,32,33,34)/t17-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 539.66 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118494633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).