3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide

C26H29N5O2 — CID 129360745

IUPAC3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCN(C(=O)CCc3ccccc3)C2)n1
InChIInChI=1S/C26H29N5O2/c1-30(2)26-28-16-22(19-9-6-10-20(15-19)25(27)33)24(29-26)21-13-14-31(17-21)23(32)12-11-18-7-4-3-5-8-18/h3-10,15-16,21H,11-14,17H2,1-2H3,(H2,27,33)/t21-/m1/s1
InChIKeyIUMAPKNAOKMZMY-OAQYLSRUSA-N
MW443.55 g/mol
LogP3.26
Rot. Bonds7

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

3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide (PubChem CID 129360745) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
PubChem CID129360745
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCN(C(=O)CCc3ccccc3)C2)n1
InChIInChI=1S/C26H29N5O2/c1-30(2)26-28-16-22(19-9-6-10-20(15-19)25(27)33)24(29-26)21-13-14-31(17-21)23(32)12-11-18-7-4-3-5-8-18/h3-10,15-16,21H,11-14,17H2,1-2H3,(H2,27,33)/t21-/m1/s1
InChIKeyIUMAPKNAOKMZMY-OAQYLSRUSA-N
XLogP3.26
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
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3-[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
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4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
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3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
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3-[2-(dimethylamino)-4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-5-yl]benzamide
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3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
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1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
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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-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 175658170
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride
CID 71298577
1-[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide (CID 129360745) is 3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide is CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCN(C(=O)CCc3ccccc3)C2)n1.
What is the InChIKey of 3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide?
The InChIKey is IUMAPKNAOKMZMY-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-30(2)26-28-16-22(19-9-6-10-20(15-19)25(27)33)24(29-26)21-13-14-31(17-21)23(32)12-11-18-7-4-3-5-8-18/h3-10,15-16,21H,11-14,17H2,1-2H3,(H2,27,33)/t21-/m1/s1.
What are the key properties of 3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide?
3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 129360745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).