[2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol

C25H27N7O2 — CID 164514770

About [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol

[2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol (PubChem CID 164514770) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol
• PubChem CID: 164514770
• Molecular Formula: C25H27N7O2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.22
• IUPAC Name: [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol
• SMILES: COc1cc2c(cc1Nc1ncc3c(N)cc(Nc4cc(CO)ccn4)cc3n1)CN(C)CC2
• InChI: InChI=1S/C25H27N7O2/c1-32-6-4-16-9-23(34-2)22(8-17(16)13-32)31-25-28-12-19-20(26)10-18(11-21(19)30-25)29-24-7-15(14-33)3-5-27-24/h3,5,7-12,33H,4,6,13-14,26H2,1-2H3,(H,27,29)(H,28,30,31)
• InChIKey: GPMYIFRKFPNABR-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol?

The IUPAC name of [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol (CID 164514770) is [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol.

What is the SMILES notation for [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol?

The canonical SMILES for [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol is COc1cc2c(cc1Nc1ncc3c(N)cc(Nc4cc(CO)ccn4)cc3n1)CN(C)CC2.

What is the InChIKey of [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol?

The InChIKey is GPMYIFRKFPNABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-32-6-4-16-9-23(34-2)22(8-17(16)13-32)31-25-28-12-19-20(26)10-18(11-21(19)30-25)29-24-7-15(14-33)3-5-27-24/h3,5,7-12,33H,4,6,13-14,26H2,1-2H3,(H,27,29)(H,28,30,31).

What are the key properties of [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol?

[2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol has a molecular weight of 457.54 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-4-pyridinyl]methanol is sourced from PubChem (CID 164514770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).