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

C24H27N5O3 — CID 50748387

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

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

3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 50748387) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
PubChem CID50748387
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1OC
InChIInChI=1S/C24H27N5O3/c1-16-25-22(15-23(26-16)29-12-4-5-13-29)27-18-7-9-19(10-8-18)28-24(30)17-6-11-20(31-2)21(14-17)32-3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,28,30)(H,25,26,27)
InChIKeyHQZFPWXLDWJQHS-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-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047832
3,4-dimethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478293
5-chloro-2-methoxy-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748451
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122297128
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46267978
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748140
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate
CID 168567390
N-(4-methoxyphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868530
8-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 122297017
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide
CID 46267970

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide (CID 50748387) is 3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The InChIKey is HQZFPWXLDWJQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-16-25-22(15-23(26-16)29-12-4-5-13-29)27-18-7-9-19(10-8-18)28-24(30)17-6-11-20(31-2)21(14-17)32-3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,28,30)(H,25,26,27).
What are the key properties of 3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
3,4-dimethoxy-N-[4-[(2-methyl-6-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-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 50748387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).