4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C31H30F2N8O2 — CID 138751442

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1cc(-c2c#cccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)ccn1
InChIInChI=1S/C31H30F2N8O2/c1-31(2,19-21-8-4-5-9-22(21)20-12-13-34-25(18-20)42-3)39-28-36-29(40-14-16-43-17-15-40)38-30(37-28)41-24-11-7-6-10-23(24)35-27(41)26(32)33/h4,6-8,10-13,18,26H,14-17,19H2,1-3H3,(H,36,37,38,39)
InChIKeyCNBSUPGZZUUFKL-UHFFFAOYSA-N
MW584.63 g/mol
LogP5.09
Rot. Bonds9

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 138751442) has the molecular formula C31H30F2N8O2 and a molecular weight of 584.63 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID138751442
Molecular FormulaC31H30F2N8O2
Molecular Weight584.63 g/mol
Exact Mass584.25
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1cc(-c2c#cccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)ccn1
InChIInChI=1S/C31H30F2N8O2/c1-31(2,19-21-8-4-5-9-22(21)20-12-13-34-25(18-20)42-3)39-28-36-29(40-14-16-43-17-15-40)38-30(37-28)41-24-11-7-6-10-23(24)35-27(41)26(32)33/h4,6-8,10-13,18,26H,14-17,19H2,1-3H3,(H,36,37,38,39)
InChIKeyCNBSUPGZZUUFKL-UHFFFAOYSA-N
XLogP5.09
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 138751442) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1cc(-c2c#cccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)ccn1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is CNBSUPGZZUUFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N8O2/c1-31(2,19-21-8-4-5-9-22(21)20-12-13-34-25(18-20)42-3)39-28-36-29(40-14-16-43-17-15-40)38-30(37-28)41-24-11-7-6-10-23(24)35-27(41)26(32)33/h4,6-8,10-13,18,26H,14-17,19H2,1-3H3,(H,36,37,38,39).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 584.63 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-methoxy-4-pyridinyl)cyclohexa-1,5-dien-3-yn-1-yl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 138751442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).