3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine

C26H32F2N10O2 — CID 66854144

IUPAC3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(-c2cc(N)cnc2NCCCN(C)C)nc(N2CCOCC2)n1
InChIInChI=1S/C26H32F2N10O2/c1-36(2)9-5-8-30-22-17(14-16(29)15-31-22)23-33-25(37-10-12-40-13-11-37)35-26(34-23)38-18-6-4-7-19(39-3)20(18)32-24(38)21(27)28/h4,6-7,14-15,21H,5,8-13,29H2,1-3H3,(H,30,31)
InChIKeyMSDRRONJPDNREF-UHFFFAOYSA-N
MW554.61 g/mol
LogP3.00
Rot. Bonds10

About 3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine

3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine (PubChem CID 66854144) has the molecular formula C26H32F2N10O2 and a molecular weight of 554.61 g/mol. Its IUPAC name is 3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine.

Molecular Properties

Compound Name3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine
PubChem CID66854144
Molecular FormulaC26H32F2N10O2
Molecular Weight554.61 g/mol
Exact Mass554.27
IUPAC Name3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(-c2cc(N)cnc2NCCCN(C)C)nc(N2CCOCC2)n1
InChIInChI=1S/C26H32F2N10O2/c1-36(2)9-5-8-30-22-17(14-16(29)15-31-22)23-33-25(37-10-12-40-13-11-37)35-26(34-23)38-18-6-4-7-19(39-3)20(18)32-24(38)21(27)28/h4,6-7,14-15,21H,5,8-13,29H2,1-3H3,(H,30,31)
InChIKeyMSDRRONJPDNREF-UHFFFAOYSA-N
XLogP3.00
TPSA132.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine?
The IUPAC name of 3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine (CID 66854144) is 3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine.
What is the SMILES notation for 3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine?
The canonical SMILES for 3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine is COc1cccc2c1nc(C(F)F)n2-c1nc(-c2cc(N)cnc2NCCCN(C)C)nc(N2CCOCC2)n1.
What is the InChIKey of 3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine?
The InChIKey is MSDRRONJPDNREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N10O2/c1-36(2)9-5-8-30-22-17(14-16(29)15-31-22)23-33-25(37-10-12-40-13-11-37)35-26(34-23)38-18-6-4-7-19(39-3)20(18)32-24(38)21(27)28/h4,6-7,14-15,21H,5,8-13,29H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine?
3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine has a molecular weight of 554.61 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine is sourced from PubChem (CID 66854144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).