5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde

C31H36ClN5O3 — CID 175637176

About 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde

5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde (PubChem CID 175637176) has the molecular formula C31H36ClN5O3 and a molecular weight of 562.11 g/mol. Its IUPAC name is 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde.

Molecular Properties

• Compound Name: 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde
• PubChem CID: 175637176
• Molecular Formula: C31H36ClN5O3
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.25
• IUPAC Name: 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde
• SMILES: CN(CC(=O)N1CCc2ccccc2C1)Cc1ccc(-c2nc(NC3CCCC(CO)C3)ncc2Cl)cc1C=O
• InChI: InChI=1S/C31H36ClN5O3/c1-36(18-29(40)37-12-11-22-6-2-3-7-24(22)17-37)16-25-10-9-23(14-26(25)20-39)30-28(32)15-33-31(35-30)34-27-8-4-5-21(13-27)19-38/h2-3,6-7,9-10,14-15,20-21,27,38H,4-5,8,11-13,16-19H2,1H3,(H,33,34,35)
• InChIKey: LKKFNAFTZZUSBG-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde?

The IUPAC name of 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde (CID 175637176) is 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde.

What is the SMILES notation for 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde?

The canonical SMILES for 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde is CN(CC(=O)N1CCc2ccccc2C1)Cc1ccc(-c2nc(NC3CCCC(CO)C3)ncc2Cl)cc1C=O.

What is the InChIKey of 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde?

The InChIKey is LKKFNAFTZZUSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O3/c1-36(18-29(40)37-12-11-22-6-2-3-7-24(22)17-37)16-25-10-9-23(14-26(25)20-39)30-28(32)15-33-31(35-30)34-27-8-4-5-21(13-27)19-38/h2-3,6-7,9-10,14-15,20-21,27,38H,4-5,8,11-13,16-19H2,1H3,(H,33,34,35).

What are the key properties of 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde?

5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde has a molecular weight of 562.11 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-[[3-(hydroxymethyl)cyclohexyl]amino]pyrimidin-4-yl]-2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 175637176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).