N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide

C22H28FN7O — CID 23635674

IUPACN-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2)n1C(C)C
InChIInChI=1S/C22H28FN7O/c1-14(2)30-15(3)26-13-20(30)19-8-9-25-22(28-19)27-16-6-7-17(18(23)12-16)21(31)24-10-11-29(4)5/h6-9,12-14H,10-11H2,1-5H3,(H,24,31)(H,25,27,28)
InChIKeyCNSXYUZUUPJMQL-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.40
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 23635674) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID23635674
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC NameN-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2)n1C(C)C
InChIInChI=1S/C22H28FN7O/c1-14(2)30-15(3)26-13-20(30)19-8-9-25-22(28-19)27-16-6-7-17(18(23)12-16)21(31)24-10-11-29(4)5/h6-9,12-14H,10-11H2,1-5H3,(H,24,31)(H,25,27,28)
InChIKeyCNSXYUZUUPJMQL-UHFFFAOYSA-N
XLogP3.40
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide (CID 23635674) is N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2)n1C(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is CNSXYUZUUPJMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O/c1-14(2)30-15(3)26-13-20(30)19-8-9-25-22(28-19)27-16-6-7-17(18(23)12-16)21(31)24-10-11-29(4)5/h6-9,12-14H,10-11H2,1-5H3,(H,24,31)(H,25,27,28).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 425.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 23635674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).