2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde

C30H36FN11O2 — CID 146635580

About 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde

2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde (PubChem CID 146635580) has the molecular formula C30H36FN11O2 and a molecular weight of 601.69 g/mol. Its IUPAC name is 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde
• PubChem CID: 146635580
• Molecular Formula: C30H36FN11O2
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.30
• IUPAC Name: 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde
• SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)C(C(=O)C=O)N(C(C)c2ccc(-n4cc(F)cn4)nc2)CCN3C)n1
• InChI: InChI=1S/C30H36FN11O2/c1-19-13-25(35-26-14-20(2)37-38-26)36-29(34-19)40-9-7-30(8-10-40)28(24(44)18-43)41(12-11-39(30)4)21(3)22-5-6-27(32-15-22)42-17-23(31)16-33-42/h5-6,13-18,21,28H,7-12H2,1-4H3,(H2,34,35,36,37,38)
• InChIKey: INLOPGZBJKYXPI-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde (CID 146635580) is 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)C(C(=O)C=O)N(C(C)c2ccc(-n4cc(F)cn4)nc2)CCN3C)n1.

What is the InChIKey of 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde?

The InChIKey is INLOPGZBJKYXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN11O2/c1-19-13-25(35-26-14-20(2)37-38-26)36-29(34-19)40-9-7-30(8-10-40)28(24(44)18-43)41(12-11-39(30)4)21(3)22-5-6-27(32-15-22)42-17-23(31)16-33-42/h5-6,13-18,21,28H,7-12H2,1-4H3,(H2,34,35,36,37,38).

What are the key properties of 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde?

2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde has a molecular weight of 601.69 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[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]undecan-5-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 146635580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).