N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide

C22H24FN5O2 — CID 171342936

IUPACN-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(F)ccc1-c1ccnc(Nc2ccc(C(=O)NCCN(C)C)cc2)n1
InChIInChI=1S/C22H24FN5O2/c1-28(2)13-12-24-21(29)15-4-7-17(8-5-15)26-22-25-11-10-19(27-22)18-9-6-16(23)14-20(18)30-3/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyFRIIKUUDHMZSGB-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.33
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 171342936) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID171342936
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(F)ccc1-c1ccnc(Nc2ccc(C(=O)NCCN(C)C)cc2)n1
InChIInChI=1S/C22H24FN5O2/c1-28(2)13-12-24-21(29)15-4-7-17(8-5-15)26-22-25-11-10-19(27-22)18-9-6-16(23)14-20(18)30-3/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyFRIIKUUDHMZSGB-UHFFFAOYSA-N
XLogP3.33
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide (CID 171342936) is N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide is COc1cc(F)ccc1-c1ccnc(Nc2ccc(C(=O)NCCN(C)C)cc2)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FRIIKUUDHMZSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-28(2)13-12-24-21(29)15-4-7-17(8-5-15)26-22-25-11-10-19(27-22)18-9-6-16(23)14-20(18)30-3/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H,25,26,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 409.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 171342936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).