3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide

C25H28FN5O2 — CID 127248673

IUPAC3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCN(CCOc3ccc(F)cc3)C2)n1
InChIInChI=1S/C25H28FN5O2/c1-30(2)25-28-15-22(17-4-3-5-18(14-17)24(27)32)23(29-25)19-10-11-31(16-19)12-13-33-21-8-6-20(26)7-9-21/h3-9,14-15,19H,10-13,16H2,1-2H3,(H2,27,32)
InChIKeyIINDEGODMIBJBJ-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.32
Rot. Bonds8

About 3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide

3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide (PubChem CID 127248673) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
PubChem CID127248673
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCN(CCOc3ccc(F)cc3)C2)n1
InChIInChI=1S/C25H28FN5O2/c1-30(2)25-28-15-22(17-4-3-5-18(14-17)24(27)32)23(29-25)19-10-11-31(16-19)12-13-33-21-8-6-20(26)7-9-21/h3-9,14-15,19H,10-13,16H2,1-2H3,(H2,27,32)
InChIKeyIINDEGODMIBJBJ-UHFFFAOYSA-N
XLogP3.32
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92618269
3-[2-(dimethylamino)-4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-5-yl]benzamide
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3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride
CID 71298577
3-[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
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3-[2-(dimethylamino)-4-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]pyrimidin-5-yl]benzamide
CID 110266291
3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
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3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
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3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 127248883
3-[2-amino-4-[1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110254010
4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide (CID 127248673) is 3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide is CN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCN(CCOc3ccc(F)cc3)C2)n1.
What is the InChIKey of 3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide?
The InChIKey is IINDEGODMIBJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-30(2)25-28-15-22(17-4-3-5-18(14-17)24(27)32)23(29-25)19-10-11-31(16-19)12-13-33-21-8-6-20(26)7-9-21/h3-9,14-15,19H,10-13,16H2,1-2H3,(H2,27,32).
What are the key properties of 3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide?
3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 127248673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).