3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C26H31N5O2 — CID 58103516

IUPAC3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCN4CCCC4)c3)n2)cc1
InChIInChI=1S/C26H31N5O2/c1-33-23-9-7-20(8-10-23)11-13-28-26-29-14-12-24(30-26)21-5-4-6-22(19-21)25(32)27-15-18-31-16-2-3-17-31/h4-10,12,14,19H,2-3,11,13,15-18H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyCRSRGAVECRJDQB-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.63
Rot. Bonds10

About 3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 58103516) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID58103516
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCN4CCCC4)c3)n2)cc1
InChIInChI=1S/C26H31N5O2/c1-33-23-9-7-20(8-10-23)11-13-28-26-29-14-12-24(30-26)21-5-4-6-22(19-21)25(32)27-15-18-31-16-2-3-17-31/h4-10,12,14,19H,2-3,11,13,15-18H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyCRSRGAVECRJDQB-UHFFFAOYSA-N
XLogP3.63
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290
3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103263
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide
CID 139963160
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
3-(6-aminopyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 118760625
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 71655715
3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzoic acid;3-[6-[2-(2,3-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 67185368
3-[3-(dimethylamino)pyrazin-2-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 50847599
6-(4-methoxyphenyl)-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 23090893

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 58103516) is 3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is COc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCN4CCCC4)c3)n2)cc1.
What is the InChIKey of 3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is CRSRGAVECRJDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-33-23-9-7-20(8-10-23)11-13-28-26-29-14-12-24(30-26)21-5-4-6-22(19-21)25(32)27-15-18-31-16-2-3-17-31/h4-10,12,14,19H,2-3,11,13,15-18H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of 3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 445.57 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 58103516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).