methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate

C22H21N5O2 — CID 25104262

IUPACmethyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nccc(Nc3ccc4[nH]c(C)cc4c3)n2)cc1
InChIInChI=1S/C22H21N5O2/c1-14-11-16-13-18(7-8-19(16)24-14)25-20-9-10-23-22(27-20)26-17-5-3-15(4-6-17)12-21(28)29-2/h3-11,13,24H,12H2,1-2H3,(H2,23,25,26,27)
InChIKeyIWWPAAADAFOFSC-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.47
Rot. Bonds6

About methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate

methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate (PubChem CID 25104262) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate
PubChem CID25104262
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Namemethyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nccc(Nc3ccc4[nH]c(C)cc4c3)n2)cc1
InChIInChI=1S/C22H21N5O2/c1-14-11-16-13-18(7-8-19(16)24-14)25-20-9-10-23-22(27-20)26-17-5-3-15(4-6-17)12-21(28)29-2/h3-11,13,24H,12H2,1-2H3,(H2,23,25,26,27)
InChIKeyIWWPAAADAFOFSC-UHFFFAOYSA-N
XLogP4.47
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate with MolForge

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Related Compounds

2-N-(3,5-dimethylphenyl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25104267
4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 145496884
4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-methyl-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 66551304
4-N-(2-methyl-1H-indol-5-yl)-2-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 66548919
2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25103278
4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 145496907
4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]pyrimidine-2,4-diamine
CID 145496898
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
methyl 2-[4-(1,2,4-thiadiazol-3-ylamino)phenyl]acetate
CID 70304157
5-[[2-(1H-indol-5-ylmethylamino)pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid
CID 118481332
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid
CID 89427711

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate (CID 25104262) is methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nccc(Nc3ccc4[nH]c(C)cc4c3)n2)cc1.
What is the InChIKey of methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate?
The InChIKey is IWWPAAADAFOFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14-11-16-13-18(7-8-19(16)24-14)25-20-9-10-23-22(27-20)26-17-5-3-15(4-6-17)12-21(28)29-2/h3-11,13,24H,12H2,1-2H3,(H2,23,25,26,27).
What are the key properties of methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate?
methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate has a molecular weight of 387.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 25104262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).