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

C25H32F2N8O2 — CID 11955491

IUPAC4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2cc(N3CCOC(C)(C)C3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C25H32F2N8O2/c1-25(2)16-34(13-14-37-25)20-15-19(32-9-11-33(12-10-32)24(36)31(3)4)29-23(30-20)35-18-8-6-5-7-17(18)28-22(35)21(26)27/h5-8,15,21H,9-14,16H2,1-4H3
InChIKeyRRNDZGICFUTSKB-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.17
Rot. Bonds4

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

4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 11955491) has the molecular formula C25H32F2N8O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID11955491
Molecular FormulaC25H32F2N8O2
Molecular Weight514.58 g/mol
Exact Mass514.26
IUPAC Name4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2cc(N3CCOC(C)(C)C3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C25H32F2N8O2/c1-25(2)16-34(13-14-37-25)20-15-19(32-9-11-33(12-10-32)24(36)31(3)4)29-23(30-20)35-18-8-6-5-7-17(18)28-22(35)21(26)27/h5-8,15,21H,9-14,16H2,1-4H3
InChIKeyRRNDZGICFUTSKB-UHFFFAOYSA-N
XLogP3.17
TPSA82.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.17
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-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 11955491) is 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2cc(N3CCOC(C)(C)C3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.
What is the InChIKey of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is RRNDZGICFUTSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N8O2/c1-25(2)16-34(13-14-37-25)20-15-19(32-9-11-33(12-10-32)24(36)31(3)4)29-23(30-20)35-18-8-6-5-7-17(18)28-22(35)21(26)27/h5-8,15,21H,9-14,16H2,1-4H3.
What are the key properties of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 3.17, 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-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 11955491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).