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

C27H33N5O3 — CID 58103290

IUPAC3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCN4CCCC4)c3)n2)cc1OC
InChIInChI=1S/C27H33N5O3/c1-34-24-9-8-20(18-25(24)35-2)10-12-29-27-30-13-11-23(31-27)21-6-5-7-22(19-21)26(33)28-14-17-32-15-3-4-16-32/h5-9,11,13,18-19H,3-4,10,12,14-17H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeySTKQKIXJBWTLBP-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.64
Rot. Bonds11

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

3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 58103290) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID58103290
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCN4CCCC4)c3)n2)cc1OC
InChIInChI=1S/C27H33N5O3/c1-34-24-9-8-20(18-25(24)35-2)10-12-29-27-30-13-11-23(31-27)21-6-5-7-22(19-21)26(33)28-14-17-32-15-3-4-16-32/h5-9,11,13,18-19H,3-4,10,12,14-17H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeySTKQKIXJBWTLBP-UHFFFAOYSA-N
XLogP3.64
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103516
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103263
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214457
N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]pentanamide
CID 66859219
1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one
CID 58103238
3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride
CID 66857509
3-[2-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 59193967
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
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 58103290) is 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is COc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCN4CCCC4)c3)n2)cc1OC.
What is the InChIKey of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is STKQKIXJBWTLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-34-24-9-8-20(18-25(24)35-2)10-12-29-27-30-13-11-23(31-27)21-6-5-7-22(19-21)26(33)28-14-17-32-15-3-4-16-32/h5-9,11,13,18-19H,3-4,10,12,14-17H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 475.59 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 58103290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).