2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C30H37N7O2 — CID 170627815

About 2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170627815) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170627815
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: 2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2[C@H](C)COC[C@@H]2C)c1
• InChI: InChI=1S/C30H37N7O2/c1-21-11-14-35(28-18-27(33-34-30(28)31)26-8-4-5-9-29(26)38)15-16-37(21)25-10-12-32-24(17-25)7-6-13-36-22(2)19-39-20-23(36)3/h4-5,8-10,12,17-18,21-23,38H,11,13-16,19-20H2,1-3H3,(H2,31,34)/t21-,22-,23+/m1/s1
• InChIKey: MYYUAIAEBANKID-ZLNRFVROSA-N
• XLogP: 3.39
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.39
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-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170627815) is 2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2[C@H](C)COC[C@@H]2C)c1.

What is the InChIKey of 2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The InChIKey is MYYUAIAEBANKID-ZLNRFVROSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-21-11-14-35(28-18-27(33-34-30(28)31)26-8-4-5-9-29(26)38)15-16-37(21)25-10-12-32-24(17-25)7-6-13-36-22(2)19-39-20-23(36)3/h4-5,8-10,12,17-18,21-23,38H,11,13-16,19-20H2,1-3H3,(H2,31,34)/t21-,22-,23+/m1/s1.

What are the key properties of 2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 527.67 g/mol, XLogP of 3.39, 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-[(5R)-4-[2-[3-[(3R,5S)-3,5-dimethylmorpholin-4-yl]prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).