4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C28H32FN11O2 — CID 146635784

About 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 146635784) has the molecular formula C28H32FN11O2 and a molecular weight of 573.64 g/mol. Its IUPAC name is 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

• Compound Name: 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 146635784
• Molecular Formula: C28H32FN11O2
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.27
• IUPAC Name: 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)C(=O)N([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)CC(=O)N3C)n1
• InChI: InChI=1S/C28H32FN11O2/c1-17-11-22(33-23-12-18(2)35-36-23)34-27(32-17)38-9-7-28(8-10-38)26(42)39(16-25(41)37(28)4)19(3)20-5-6-24(30-13-20)40-15-21(29)14-31-40/h5-6,11-15,19H,7-10,16H2,1-4H3,(H2,32,33,34,35,36)/t19-/m0/s1
• InChIKey: NHHUCLSMJSVNSG-IBGZPJMESA-N
• XLogP: 2.68
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The IUPAC name of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 146635784) is 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

What is the SMILES notation for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The canonical SMILES for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)C(=O)N([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)CC(=O)N3C)n1.

What is the InChIKey of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The InChIKey is NHHUCLSMJSVNSG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32FN11O2/c1-17-11-22(33-23-12-18(2)35-36-23)34-27(32-17)38-9-7-28(8-10-38)26(42)39(16-25(41)37(28)4)19(3)20-5-6-24(30-13-20)40-15-21(29)14-31-40/h5-6,11-15,19H,7-10,16H2,1-4H3,(H2,32,33,34,35,36)/t19-/m0/s1.

What are the key properties of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 573.64 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 146635784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).