2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol

C30H35FN8O — CID 170628000

About 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol (PubChem CID 170628000) has the molecular formula C30H35FN8O and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628000
• Molecular Formula: C30H35FN8O
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.29
• IUPAC Name: 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol
• SMILES: CC1(F)CCN(CC#Cc2nccc(N3CCC4(CC3)CCN(c3cc(-c5ccccc5O)nnc3N)C4)n2)C1
• InChI: InChI=1S/C30H35FN8O/c1-29(31)9-15-37(20-29)14-4-7-26-33-13-8-27(34-26)38-16-10-30(11-17-38)12-18-39(21-30)24-19-23(35-36-28(24)32)22-5-2-3-6-25(22)40/h2-3,5-6,8,13,19,40H,9-12,14-18,20-21H2,1H3,(H2,32,36)
• InChIKey: MQNAMCFMMAYPAQ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol (CID 170628000) is 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol is CC1(F)CCN(CC#Cc2nccc(N3CCC4(CC3)CCN(c3cc(-c5ccccc5O)nnc3N)C4)n2)C1.

What is the InChIKey of 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol?

The InChIKey is MQNAMCFMMAYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O/c1-29(31)9-15-37(20-29)14-4-7-26-33-13-8-27(34-26)38-16-10-30(11-17-38)12-18-39(21-30)24-19-23(35-36-28(24)32)22-5-2-3-6-25(22)40/h2-3,5-6,8,13,19,40H,9-12,14-18,20-21H2,1H3,(H2,32,36).

What are the key properties of 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol has a molecular weight of 542.66 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).