2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C26H31FN8O — CID 170627971

About 2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170627971) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170627971
• Molecular Formula: C26H31FN8O
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.26
• IUPAC Name: 2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@@H](C#Cc1ncc(F)c(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC[C@@H]2C)n1)N(C)C
• InChI: InChI=1S/C26H31FN8O/c1-17(33(3)4)9-10-24-29-16-20(27)26(30-24)35-14-13-34(12-11-18(35)2)22-15-21(31-32-25(22)28)19-7-5-6-8-23(19)36/h5-8,15-18,36H,11-14H2,1-4H3,(H2,28,32)/t17-,18-/m0/s1
• InChIKey: BYLTZGFCBHVFDJ-ROUUACIJSA-N
• XLogP: 2.77
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	2.77
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-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170627971) is 2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@@H](C#Cc1ncc(F)c(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC[C@@H]2C)n1)N(C)C.

What is the InChIKey of 2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The InChIKey is BYLTZGFCBHVFDJ-ROUUACIJSA-N. The full InChI is InChI=1S/C26H31FN8O/c1-17(33(3)4)9-10-24-29-16-20(27)26(30-24)35-14-13-34(12-11-18(35)2)22-15-21(31-32-25(22)28)19-7-5-6-8-23(19)36/h5-8,15-18,36H,11-14H2,1-4H3,(H2,28,32)/t17-,18-/m0/s1.

What are the key properties of 2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 490.59 g/mol, XLogP of 2.77, 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-[(5S)-4-[2-[(3S)-3-(dimethylamino)but-1-ynyl]-5-fluoropyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).