3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid

C23H31N7O3 — CID 59442390

IUPAC3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
SMILESCNCC(=O)N(C)CCN(C)Cc1c[nH]c2ncnc(Nc3cccc(CCC(=O)O)c3)c12
InChIInChI=1S/C23H31N7O3/c1-24-13-19(31)30(3)10-9-29(2)14-17-12-25-22-21(17)23(27-15-26-22)28-18-6-4-5-16(11-18)7-8-20(32)33/h4-6,11-12,15,24H,7-10,13-14H2,1-3H3,(H,32,33)(H2,25,26,27,28)
InChIKeyFOEIYFPXXSSRLX-UHFFFAOYSA-N
MW453.55 g/mol
LogP1.83
Rot. Bonds12

About 3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid

3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid (PubChem CID 59442390) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
PubChem CID59442390
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
SMILESCNCC(=O)N(C)CCN(C)Cc1c[nH]c2ncnc(Nc3cccc(CCC(=O)O)c3)c12
InChIInChI=1S/C23H31N7O3/c1-24-13-19(31)30(3)10-9-29(2)14-17-12-25-22-21(17)23(27-15-26-22)28-18-6-4-5-16(11-18)7-8-20(32)33/h4-6,11-12,15,24H,7-10,13-14H2,1-3H3,(H,32,33)(H2,25,26,27,28)
InChIKeyFOEIYFPXXSSRLX-UHFFFAOYSA-N
XLogP1.83
TPSA126.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;trihydrochloride
CID 158091711
ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
CID 59442418
3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
CID 115341393
2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2-phenylmethoxyphenoxy]acetic acid
CID 123473298
tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate
CID 118548411
3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid
CID 68769332
3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid
CID 59475826
N-[2-(3-methoxyphenyl)ethyl]-N-methyl-2-(methylamino)acetamide
CID 115152133
N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane
CID 143753483
tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
CID 59442322
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340723
3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde
CID 58327778

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid (CID 59442390) is 3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid is CNCC(=O)N(C)CCN(C)Cc1c[nH]c2ncnc(Nc3cccc(CCC(=O)O)c3)c12.
What is the InChIKey of 3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
The InChIKey is FOEIYFPXXSSRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-24-13-19(31)30(3)10-9-29(2)14-17-12-25-22-21(17)23(27-15-26-22)28-18-6-4-5-16(11-18)7-8-20(32)33/h4-6,11-12,15,24H,7-10,13-14H2,1-3H3,(H,32,33)(H2,25,26,27,28).
What are the key properties of 3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid has a molecular weight of 453.55 g/mol, XLogP of 1.83, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 59442390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).