4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C25H27F2N9O2 — CID 66871143

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCN1CCC(Oc2ccc(Nc3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)cn2)C1
InChIInChI=1S/C25H27F2N9O2/c1-34-9-8-17(15-34)38-20-7-6-16(14-28-20)29-23-31-24(35-10-12-37-13-11-35)33-25(32-23)36-19-5-3-2-4-18(19)30-22(36)21(26)27/h2-7,14,17,21H,8-13,15H2,1H3,(H,29,31,32,33)
InChIKeyRYHKWJQAFHTBDB-UHFFFAOYSA-N
MW523.55 g/mol
LogP3.21
Rot. Bonds7

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66871143) has the molecular formula C25H27F2N9O2 and a molecular weight of 523.55 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66871143
Molecular FormulaC25H27F2N9O2
Molecular Weight523.55 g/mol
Exact Mass523.23
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCN1CCC(Oc2ccc(Nc3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)cn2)C1
InChIInChI=1S/C25H27F2N9O2/c1-34-9-8-17(15-34)38-20-7-6-16(14-28-20)29-23-31-24(35-10-12-37-13-11-35)33-25(32-23)36-19-5-3-2-4-18(19)30-22(36)21(26)27/h2-7,14,17,21H,8-13,15H2,1H3,(H,29,31,32,33)
InChIKeyRYHKWJQAFHTBDB-UHFFFAOYSA-N
XLogP3.21
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66871143) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CN1CCC(Oc2ccc(Nc3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)cn2)C1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is RYHKWJQAFHTBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O2/c1-34-9-8-17(15-34)38-20-7-6-16(14-28-20)29-23-31-24(35-10-12-37-13-11-35)33-25(32-23)36-19-5-3-2-4-18(19)30-22(36)21(26)27/h2-7,14,17,21H,8-13,15H2,1H3,(H,29,31,32,33).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 523.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66871143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).