3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C29H34FN11O — CID 146635805

About 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 146635805) has the molecular formula C29H34FN11O and a molecular weight of 571.67 g/mol. Its IUPAC name is 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 146635805
• Molecular Formula: C29H34FN11O
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)N=C(C(C)C)N(C(C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
• InChI: InChI=1S/C29H34FN11O/c1-17(2)26-36-29(27(42)41(26)20(5)21-6-7-25(31-14-21)40-16-22(30)15-32-40)8-10-39(11-9-29)28-33-18(3)12-23(35-28)34-24-13-19(4)37-38-24/h6-7,12-17,20H,8-11H2,1-5H3,(H2,33,34,35,37,38)
• InChIKey: AVRWPBLZQQGIRH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 133.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 146635805) is 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)N=C(C(C)C)N(C(C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1.

What is the InChIKey of 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is AVRWPBLZQQGIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN11O/c1-17(2)26-36-29(27(42)41(26)20(5)21-6-7-25(31-14-21)40-16-22(30)15-32-40)8-10-39(11-9-29)28-33-18(3)12-23(35-28)34-24-13-19(4)37-38-24/h6-7,12-17,20H,8-11H2,1-5H3,(H2,33,34,35,37,38).

What are the key properties of 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 571.67 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 146635805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).