4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

C23H28F2N8O2 — CID 11955488

IUPAC4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C23H28F2N8O2/c1-29(2)23(34)32-9-7-30(8-10-32)18-15-19(31-11-13-35-14-12-31)28-22(27-18)33-17-6-4-3-5-16(17)26-21(33)20(24)25/h3-6,15,20H,7-14H2,1-2H3
InChIKeyLCCXTTFRXUBPDW-UHFFFAOYSA-N
MW486.53 g/mol
LogP2.39
Rot. Bonds4

About 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 11955488) has the molecular formula C23H28F2N8O2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID11955488
Molecular FormulaC23H28F2N8O2
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C23H28F2N8O2/c1-29(2)23(34)32-9-7-30(8-10-32)18-15-19(31-11-13-35-14-12-31)28-22(27-18)33-17-6-4-3-5-16(17)26-21(33)20(24)25/h3-6,15,20H,7-14H2,1-2H3
InChIKeyLCCXTTFRXUBPDW-UHFFFAOYSA-N
XLogP2.39
TPSA82.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 11955488) is 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.
What is the InChIKey of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is LCCXTTFRXUBPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N8O2/c1-29(2)23(34)32-9-7-30(8-10-32)18-15-19(31-11-13-35-14-12-31)28-22(27-18)33-17-6-4-3-5-16(17)26-21(33)20(24)25/h3-6,15,20H,7-14H2,1-2H3.
What are the key properties of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 11955488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).