N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C36H45N5O3 — CID 21047516

About N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047516) has the molecular formula C36H45N5O3 and a molecular weight of 595.79 g/mol. Its IUPAC name is N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
• PubChem CID: 21047516
• Molecular Formula: C36H45N5O3
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.35
• IUPAC Name: N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
• SMILES: COCCNc1nccc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
• InChI: InChI=1S/C36H45N5O3/c1-24-18-29-30(36(4,5)14-13-35(29,2)3)21-27(24)20-28-10-11-31(44-28)33(42)40-23-26-9-7-8-25(19-26)22-39-32-12-15-37-34(41-32)38-16-17-43-6/h7-12,15,18-19,21H,13-14,16-17,20,22-23H2,1-6H3,(H,40,42)(H2,37,38,39,41)
• InChIKey: RZIZVFSDAXOWLW-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047516) is N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is COCCNc1nccc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1.

What is the InChIKey of N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?

The InChIKey is RZIZVFSDAXOWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O3/c1-24-18-29-30(36(4,5)14-13-35(29,2)3)21-27(24)20-28-10-11-31(44-28)33(42)40-23-26-9-7-8-25(19-26)22-39-32-12-15-37-34(41-32)38-16-17-43-6/h7-12,15,18-19,21H,13-14,16-17,20,22-23H2,1-6H3,(H,40,42)(H2,37,38,39,41).

What are the key properties of N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?

N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 595.79 g/mol, XLogP of 6.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[[2-(2-methoxyethylamino)pyrimidin-4-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).