methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate

C26H33ClN6O4 — CID 59375756

IUPACmethyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(Nc2cc(Nc3ccc(OC)c(OCCN)c3)ncn2)ccc1Cl
InChIInChI=1S/C26H33ClN6O4/c1-33(11-4-5-26(34)36-3)16-18-13-19(6-8-21(18)27)31-24-15-25(30-17-29-24)32-20-7-9-22(35-2)23(14-20)37-12-10-28/h6-9,13-15,17H,4-5,10-12,16,28H2,1-3H3,(H2,29,30,31,32)
InChIKeyZSVAXSRGPMMOOB-UHFFFAOYSA-N
MW529.04 g/mol
LogP4.35
Rot. Bonds14

About methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate

methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate (PubChem CID 59375756) has the molecular formula C26H33ClN6O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate
PubChem CID59375756
Molecular FormulaC26H33ClN6O4
Molecular Weight529.04 g/mol
Exact Mass528.23
IUPAC Namemethyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(Nc2cc(Nc3ccc(OC)c(OCCN)c3)ncn2)ccc1Cl
InChIInChI=1S/C26H33ClN6O4/c1-33(11-4-5-26(34)36-3)16-18-13-19(6-8-21(18)27)31-24-15-25(30-17-29-24)32-20-7-9-22(35-2)23(14-20)37-12-10-28/h6-9,13-15,17H,4-5,10-12,16,28H2,1-3H3,(H2,29,30,31,32)
InChIKeyZSVAXSRGPMMOOB-UHFFFAOYSA-N
XLogP4.35
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate with MolForge

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Related Compounds

methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
4-N-(3,4-dimethoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80759827
N-butyl-6-(3,4-dimethoxyanilino)-N-methylpyrimidine-4-carboxamide
CID 109354790
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate
CID 62013666
methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate
CID 62472398
4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192962
methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
CID 112654069
4-N-(3-chloro-2-methylphenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112865874
4-N-(3,4-difluorophenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866560
N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide
CID 109347955
methyl 3-(5-amino-2-methoxyphenoxy)propanoate
CID 63948668

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate (CID 59375756) is methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1cc(Nc2cc(Nc3ccc(OC)c(OCCN)c3)ncn2)ccc1Cl.
What is the InChIKey of methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate?
The InChIKey is ZSVAXSRGPMMOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O4/c1-33(11-4-5-26(34)36-3)16-18-13-19(6-8-21(18)27)31-24-15-25(30-17-29-24)32-20-7-9-22(35-2)23(14-20)37-12-10-28/h6-9,13-15,17H,4-5,10-12,16,28H2,1-3H3,(H2,29,30,31,32).
What are the key properties of methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate?
methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate has a molecular weight of 529.04 g/mol, XLogP of 4.35, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[6-[3-(2-aminoethoxy)-4-methoxyanilino]pyrimidin-4-yl]amino]-2-chlorophenyl]methyl-methylamino]butanoate is sourced from PubChem (CID 59375756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).