2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C29H36N8O3 — CID 170628535

About 2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628535) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628535
• Molecular Formula: C29H36N8O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.29
• IUPAC Name: 2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: COC[C@H]1COCCN1CC#Cc1nccc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC[C@@H]2C)n1
• InChI: InChI=1S/C29H36N8O3/c1-21-10-13-36(25-18-24(33-34-29(25)30)23-6-3-4-7-26(23)38)14-15-37(21)28-9-11-31-27(32-28)8-5-12-35-16-17-40-20-22(35)19-39-2/h3-4,6-7,9,11,18,21-22,38H,10,12-17,19-20H2,1-2H3,(H2,30,34)/t21-,22-/m0/s1
• InChIKey: PORWDQKWUWGBRM-VXKWHMMOSA-N
• XLogP: 2.03
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628535) is 2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-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-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is COC[C@H]1COCCN1CC#Cc1nccc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC[C@@H]2C)n1.

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

The InChIKey is PORWDQKWUWGBRM-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-21-10-13-36(25-18-24(33-34-29(25)30)23-6-3-4-7-26(23)38)14-15-37(21)28-9-11-31-27(32-28)8-5-12-35-16-17-40-20-22(35)19-39-2/h3-4,6-7,9,11,18,21-22,38H,10,12-17,19-20H2,1-2H3,(H2,30,34)/t21-,22-/m0/s1.

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

2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 544.66 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).