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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

C23H34Cl3N7O3 — CID 158091711

Data last refreshed: (MolForge compound catalog, from PubChem)

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;trihydrochloride
SMILESCNCC(=O)N(C)CCN(C)Cc1c[nH]c2ncnc(Nc3cccc(CCC(=O)O)c3)c12.Cl.Cl.Cl
InChIInChI=1S/C23H31N7O3.3ClH/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);3*1H
InChIKeySQFRPQFLUCYCHF-UHFFFAOYSA-N
MW562.93 g/mol
LogP3.09
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;trihydrochloride

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 (PubChem CID 158091711) has the molecular formula C23H34Cl3N7O3 and a molecular weight of 562.93 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;trihydrochloride.

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;trihydrochloride
PubChem CID158091711
Molecular FormulaC23H34Cl3N7O3
Molecular Weight562.93 g/mol
Exact Mass561.18
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;trihydrochloride
SMILESCNCC(=O)N(C)CCN(C)Cc1c[nH]c2ncnc(Nc3cccc(CCC(=O)O)c3)c12.Cl.Cl.Cl
InChIInChI=1S/C23H31N7O3.3ClH/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);3*1H
InChIKeySQFRPQFLUCYCHF-UHFFFAOYSA-N
XLogP3.09
TPSA126.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.93
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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;trihydrochloride?
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;trihydrochloride (CID 158091711) 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;trihydrochloride.
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;trihydrochloride?
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;trihydrochloride is CNCC(=O)N(C)CCN(C)Cc1c[nH]c2ncnc(Nc3cccc(CCC(=O)O)c3)c12.Cl.Cl.Cl.
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;trihydrochloride?
The InChIKey is SQFRPQFLUCYCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3.3ClH/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);3*1H.
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;trihydrochloride?
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 has a molecular weight of 562.93 g/mol, XLogP of 3.09, 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;trihydrochloride is sourced from PubChem (CID 158091711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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