4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid

C24H25N7O3 — CID 127035779

IUPAC4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid
SMILESCCNC(=O)Nc1cn(-c2ncc(C)c(CCCC(=O)O)n2)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C24H25N7O3/c1-3-26-24(34)30-19-14-31(23-28-11-15(2)18(29-23)7-4-8-21(32)33)20-10-17(13-27-22(19)20)16-6-5-9-25-12-16/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,32,33)(H2,26,30,34)
InChIKeyIFTTUGFCNSYYPC-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.73
Rot. Bonds8

About 4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid

4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid (PubChem CID 127035779) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid
PubChem CID127035779
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid
SMILESCCNC(=O)Nc1cn(-c2ncc(C)c(CCCC(=O)O)n2)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C24H25N7O3/c1-3-26-24(34)30-19-14-31(23-28-11-15(2)18(29-23)7-4-8-21(32)33)20-10-17(13-27-22(19)20)16-6-5-9-25-12-16/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,32,33)(H2,26,30,34)
InChIKeyIFTTUGFCNSYYPC-UHFFFAOYSA-N
XLogP3.73
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid?
The IUPAC name of 4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid (CID 127035779) is 4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid is CCNC(=O)Nc1cn(-c2ncc(C)c(CCCC(=O)O)n2)c2cc(-c3cccnc3)cnc12.
What is the InChIKey of 4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid?
The InChIKey is IFTTUGFCNSYYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-3-26-24(34)30-19-14-31(23-28-11-15(2)18(29-23)7-4-8-21(32)33)20-10-17(13-27-22(19)20)16-6-5-9-25-12-16/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,32,33)(H2,26,30,34).
What are the key properties of 4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid?
4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid has a molecular weight of 459.51 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(ethylcarbamoylamino)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]-5-methylpyrimidin-4-yl]butanoic acid is sourced from PubChem (CID 127035779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).