methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate

C27H29N5O6 — CID 58973829

IUPACmethyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIInChI=1S/C27H29N5O6/c1-35-21-14-19(15-22(36-2)25(21)38-4)30-27-29-16-18-9-11-32(26(18)31-27)20-7-5-6-17(12-20)13-23(33)28-10-8-24(34)37-3/h5-7,9,11-12,14-16H,8,10,13H2,1-4H3,(H,28,33)(H,29,30,31)
InChIKeyZQMUGCOFSJQGSF-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.41
Rot. Bonds11

About methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate

methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate (PubChem CID 58973829) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate
PubChem CID58973829
Molecular FormulaC27H29N5O6
Molecular Weight519.56 g/mol
Exact Mass519.21
IUPAC Namemethyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIInChI=1S/C27H29N5O6/c1-35-21-14-19(15-22(36-2)25(21)38-4)30-27-29-16-18-9-11-32(26(18)31-27)20-7-5-6-17(12-20)13-23(33)28-10-8-24(34)37-3/h5-7,9,11-12,14-16H,8,10,13H2,1-4H3,(H,28,33)(H,29,30,31)
InChIKeyZQMUGCOFSJQGSF-UHFFFAOYSA-N
XLogP3.41
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate (CID 58973829) is methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate is COC(=O)CCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.
What is the InChIKey of methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate?
The InChIKey is ZQMUGCOFSJQGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-35-21-14-19(15-22(36-2)25(21)38-4)30-27-29-16-18-9-11-32(26(18)31-27)20-7-5-6-17(12-20)13-23(33)28-10-8-24(34)37-3/h5-7,9,11-12,14-16H,8,10,13H2,1-4H3,(H,28,33)(H,29,30,31).
What are the key properties of methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate?
methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate has a molecular weight of 519.56 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetyl]amino]propanoate is sourced from PubChem (CID 58973829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).