N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide

C29H40N6O2 — CID 174597517

About N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide (PubChem CID 174597517) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide
• PubChem CID: 174597517
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide
• SMILES: [H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cc(N2CCc3ccccc32)nc(C)n1
• InChI: InChI=1S/C29H40N6O2/c1-5-22(23-17-25(33-19(3)32-23)35-16-15-20-11-9-10-14-24(20)35)26(30)28(36)27(21-12-7-6-8-13-21)34-29(37)18(2)31-4/h9-11,14,17-18,21-22,27,30-31H,5-8,12-13,15-16H2,1-4H3,(H,34,37)/b30-26-
• InChIKey: XRKZTGOAWONIGU-BXVZCJGGSA-N
• XLogP: 4.23
• TPSA: 111.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide (CID 174597517) is N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide is [H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cc(N2CCc3ccccc32)nc(C)n1.

What is the InChIKey of N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide?

The InChIKey is XRKZTGOAWONIGU-BXVZCJGGSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-5-22(23-17-25(33-19(3)32-23)35-16-15-20-11-9-10-14-24(20)35)26(30)28(36)27(21-12-7-6-8-13-21)34-29(37)18(2)31-4/h9-11,14,17-18,21-22,27,30-31H,5-8,12-13,15-16H2,1-4H3,(H,34,37)/b30-26-.

What are the key properties of N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide?

N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide has a molecular weight of 504.68 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-4-[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-3-imino-2-oxohexyl]-2-(methylamino)propanamide is sourced from PubChem (CID 174597517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).