3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide

C24H27N5O3 — CID 53047832

IUPAC3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3cc(C)nc(N4CCCC4)n3)cc2)cc1OC
InChIInChI=1S/C24H27N5O3/c1-16-14-22(28-24(25-16)29-12-4-5-13-29)26-18-7-9-19(10-8-18)27-23(30)17-6-11-20(31-2)21(15-17)32-3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,27,30)(H,25,26,28)
InChIKeyWFHBDLLKXGEZFQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.40
Rot. Bonds7

About 3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide

3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 53047832) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
PubChem CID53047832
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3cc(C)nc(N4CCCC4)n3)cc2)cc1OC
InChIInChI=1S/C24H27N5O3/c1-16-14-22(28-24(25-16)29-12-4-5-13-29)26-18-7-9-19(10-8-18)27-23(30)17-6-11-20(31-2)21(15-17)32-3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,27,30)(H,25,26,28)
InChIKeyWFHBDLLKXGEZFQ-UHFFFAOYSA-N
XLogP4.40
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethoxy-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047904
3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748387
3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121090382
3,4-dimethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478293
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 122295849
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide
CID 122295711
3,4-dimethyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047898
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 122356456
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122295692
5-fluoro-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]pyridine-3-carboxamide
CID 122295763
2-(4-methoxyphenoxy)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122295632

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide (CID 53047832) is 3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(Nc3cc(C)nc(N4CCCC4)n3)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The InChIKey is WFHBDLLKXGEZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-16-14-22(28-24(25-16)29-12-4-5-13-29)26-18-7-9-19(10-8-18)27-23(30)17-6-11-20(31-2)21(15-17)32-3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,27,30)(H,25,26,28).
What are the key properties of 3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 433.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 53047832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).