N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide

C22H27F2N7O — CID 24780352

IUPACN-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C
InChIInChI=1S/C22H27F2N7O/c1-13(2)31-14(3)26-12-19(31)20-18(24)11-27-22(29-20)28-15-6-7-16(17(23)10-15)21(32)25-8-9-30(4)5/h6-7,10-13H,8-9H2,1-5H3,(H,25,32)(H,27,28,29)
InChIKeyYLRRTJLWOJHWFB-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.54
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 24780352) has the molecular formula C22H27F2N7O and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID24780352
Molecular FormulaC22H27F2N7O
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC NameN-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C
InChIInChI=1S/C22H27F2N7O/c1-13(2)31-14(3)26-12-19(31)20-18(24)11-27-22(29-20)28-15-6-7-16(17(23)10-15)21(32)25-8-9-30(4)5/h6-7,10-13H,8-9H2,1-5H3,(H,25,32)(H,27,28,29)
InChIKeyYLRRTJLWOJHWFB-UHFFFAOYSA-N
XLogP3.54
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.54
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-[[5-fluoro-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-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide (CID 24780352) is N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-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-[[5-fluoro-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-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide is Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is YLRRTJLWOJHWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O/c1-13(2)31-14(3)26-12-19(31)20-18(24)11-27-22(29-20)28-15-6-7-16(17(23)10-15)21(32)25-8-9-30(4)5/h6-7,10-13H,8-9H2,1-5H3,(H,25,32)(H,27,28,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 443.50 g/mol, XLogP of 3.54, 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-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 24780352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).