4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

C21H21F2N9O3 — CID 66853813

IUPAC4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1cncc(Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)n1
InChIInChI=1S/C21H21F2N9O3/c1-33-13-5-3-4-12-16(13)27-18(17(22)23)32(12)21-29-19(26-14-10-24-11-15(25-14)34-2)28-20(30-21)31-6-8-35-9-7-31/h3-5,10-11,17H,6-9H2,1-2H3,(H,25,26,28,29,30)
InChIKeyWGRAROOCPRYHGI-UHFFFAOYSA-N
MW485.46 g/mol
LogP2.54
Rot. Bonds7

About 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66853813) has the molecular formula C21H21F2N9O3 and a molecular weight of 485.46 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66853813
Molecular FormulaC21H21F2N9O3
Molecular Weight485.46 g/mol
Exact Mass485.17
IUPAC Name4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1cncc(Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)n1
InChIInChI=1S/C21H21F2N9O3/c1-33-13-5-3-4-12-16(13)27-18(17(22)23)32(12)21-29-19(26-14-10-24-11-15(25-14)34-2)28-20(30-21)31-6-8-35-9-7-31/h3-5,10-11,17H,6-9H2,1-2H3,(H,25,26,28,29,30)
InChIKeyWGRAROOCPRYHGI-UHFFFAOYSA-N
XLogP2.54
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]morpholine
CID 67527929
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
CID 66870672
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66852298
5-N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,5-diamine
CID 123704868
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-(piperidin-4-ylmethyl)-1,3,5-triazin-2-amine
CID 66698095
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[3-(dimethylamino)propoxy]-4-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66854108
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline
CID 53488104
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(2-iodo-1-methylsulfonylazetidin-3-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 118305889
4-[4-[2-(difluoromethyl)-4,5-dimethoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
CID 56595685
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
CID 46917286
N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide
CID 87113969
2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide
CID 90763950

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66853813) is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1cncc(Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)n1.
What is the InChIKey of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is WGRAROOCPRYHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N9O3/c1-33-13-5-3-4-12-16(13)27-18(17(22)23)32(12)21-29-19(26-14-10-24-11-15(25-14)34-2)28-20(30-21)31-6-8-35-9-7-31/h3-5,10-11,17H,6-9H2,1-2H3,(H,25,26,28,29,30).
What are the key properties of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 485.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66853813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).