2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol

C29H43N9O — CID 160802534

About 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol

2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol (PubChem CID 160802534) has the molecular formula C29H43N9O and a molecular weight of 533.73 g/mol. Its IUPAC name is 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol
• PubChem CID: 160802534
• Molecular Formula: C29H43N9O
• Molecular Weight: 533.73 g/mol
• Exact Mass: 533.36
• IUPAC Name: 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol
• SMILES: CC1Cc2ccc(C(=CN)/C=N/C3CCN(CCO)CC3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
• InChI: InChI=1S/C29H43N9O/c1-21-15-22-3-4-23(25(18-30)19-32-26-5-7-36(8-6-26)13-14-39)16-24(22)20-38(21)28-17-27(33-29(31)34-28)37-11-9-35(2)10-12-37/h3-4,16-19,21,26,39H,5-15,20,30H2,1-2H3,(H2,31,33,34)/b25-18?,32-19+
• InChIKey: XIBNFRCLKFRWGJ-HELAQBHZSA-N
• XLogP: 1.59
• TPSA: 123.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.73
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol?

The IUPAC name of 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol (CID 160802534) is 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol is CC1Cc2ccc(C(=CN)/C=N/C3CCN(CCO)CC3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1.

What is the InChIKey of 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol?

The InChIKey is XIBNFRCLKFRWGJ-HELAQBHZSA-N. The full InChI is InChI=1S/C29H43N9O/c1-21-15-22-3-4-23(25(18-30)19-32-26-5-7-36(8-6-26)13-14-39)16-24(22)20-38(21)28-17-27(33-29(31)34-28)37-11-9-35(2)10-12-37/h3-4,16-19,21,26,39H,5-15,20,30H2,1-2H3,(H2,31,33,34)/b25-18?,32-19+.

What are the key properties of 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol?

2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol has a molecular weight of 533.73 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-amino-2-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enylidene]amino]piperidin-1-yl]ethanol is sourced from PubChem (CID 160802534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).