4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid

C22H25F2N7O4 — CID 66839775

IUPAC4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc2c1nc(C(F)F)n2-c1cc(N2CCOCC2)nc(N2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C22H25F2N7O4/c1-34-15-4-2-3-14-18(15)27-20(19(23)24)31(14)17-13-16(28-9-11-35-12-10-28)25-21(26-17)29-5-7-30(8-6-29)22(32)33/h2-4,13,19H,5-12H2,1H3,(H,32,33)
InChIKeyOEZZSSTVIMAYQG-UHFFFAOYSA-N
MW489.48 g/mol
LogP2.40
Rot. Bonds5

About 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 66839775) has the molecular formula C22H25F2N7O4 and a molecular weight of 489.48 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID66839775
Molecular FormulaC22H25F2N7O4
Molecular Weight489.48 g/mol
Exact Mass489.19
IUPAC Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc2c1nc(C(F)F)n2-c1cc(N2CCOCC2)nc(N2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C22H25F2N7O4/c1-34-15-4-2-3-14-18(15)27-20(19(23)24)31(14)17-13-16(28-9-11-35-12-10-28)25-21(26-17)29-5-7-30(8-6-29)22(32)33/h2-4,13,19H,5-12H2,1H3,(H,32,33)
InChIKeyOEZZSSTVIMAYQG-UHFFFAOYSA-N
XLogP2.40
TPSA109.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[2-(difluoromethyl)-4-hydroxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylic acid
CID 66839544
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-pyridin-3-ylpyrimidin-2-yl]morpholine
CID 66856149
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]morpholine
CID 67527929
4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine
CID 57449573
[2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane
CID 56593829
4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2,2-dimethylmorpholine
CID 68692944
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
tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid
CID 66839242
tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate
CID 67543613
tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate
CID 66698068
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline
CID 53488104
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid (CID 66839775) is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid is COc1cccc2c1nc(C(F)F)n2-c1cc(N2CCOCC2)nc(N2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is OEZZSSTVIMAYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O4/c1-34-15-4-2-3-14-18(15)27-20(19(23)24)31(14)17-13-16(28-9-11-35-12-10-28)25-21(26-17)29-5-7-30(8-6-29)22(32)33/h2-4,13,19H,5-12H2,1H3,(H,32,33).
What are the key properties of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid?
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 489.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66839775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).