N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C29H42ClN9O3S — CID 11635913

About N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 11635913) has the molecular formula C29H42ClN9O3S and a molecular weight of 632.24 g/mol. Its IUPAC name is N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 11635913
• Molecular Formula: C29H42ClN9O3S
• Molecular Weight: 632.24 g/mol
• Exact Mass: 631.28
• IUPAC Name: N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: COc1ccc(Nc2nc(NCCNC(=O)CCCCC3SCC4NC(=O)NC43)nc(NC3CCCCCC3)n2)cc1Cl
• InChI: InChI=1S/C29H42ClN9O3S/c1-42-22-13-12-19(16-20(22)30)34-28-38-26(37-27(39-28)33-18-8-4-2-3-5-9-18)32-15-14-31-24(40)11-7-6-10-23-25-21(17-43-23)35-29(41)36-25/h12-13,16,18,21,23,25H,2-11,14-15,17H2,1H3,(H,31,40)(H2,35,36,41)(H3,32,33,34,37,38,39)
• InChIKey: OLDICBHRIBPLFJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 154.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.24
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 11635913) is N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is COc1ccc(Nc2nc(NCCNC(=O)CCCCC3SCC4NC(=O)NC43)nc(NC3CCCCCC3)n2)cc1Cl.

What is the InChIKey of N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is OLDICBHRIBPLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClN9O3S/c1-42-22-13-12-19(16-20(22)30)34-28-38-26(37-27(39-28)33-18-8-4-2-3-5-9-18)32-15-14-31-24(40)11-7-6-10-23-25-21(17-43-23)35-29(41)36-25/h12-13,16,18,21,23,25H,2-11,14-15,17H2,1H3,(H,31,40)(H2,35,36,41)(H3,32,33,34,37,38,39).

What are the key properties of N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 632.24 g/mol, XLogP of 4.67, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 11635913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).