4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid

C18H15ClFN5O4 — CID 90825009

IUPAC4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C18H15ClFN5O4/c19-10-5-9(1-2-11(10)20)6-22-18(29)17-16-15(23-8-24-17)12(7-21-16)25-13(26)3-4-14(27)28/h1-2,5,7-8,21H,3-4,6H2,(H,22,29)(H,25,26)(H,27,28)
InChIKeyZLPDXUGBBNQXDM-UHFFFAOYSA-N
MW419.80 g/mol
LogP2.48
Rot. Bonds7

About 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid

4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid (PubChem CID 90825009) has the molecular formula C18H15ClFN5O4 and a molecular weight of 419.80 g/mol. Its IUPAC name is 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid
PubChem CID90825009
Molecular FormulaC18H15ClFN5O4
Molecular Weight419.80 g/mol
Exact Mass419.08
IUPAC Name4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C18H15ClFN5O4/c19-10-5-9(1-2-11(10)20)6-22-18(29)17-16-15(23-8-24-17)12(7-21-16)25-13(26)3-4-14(27)28/h1-2,5,7-8,21H,3-4,6H2,(H,22,29)(H,25,26)(H,27,28)
InChIKeyZLPDXUGBBNQXDM-UHFFFAOYSA-N
XLogP2.48
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.80
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid (CID 90825009) is 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12.
What is the InChIKey of 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZLPDXUGBBNQXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O4/c19-10-5-9(1-2-11(10)20)6-22-18(29)17-16-15(23-8-24-17)12(7-21-16)25-13(26)3-4-14(27)28/h1-2,5,7-8,21H,3-4,6H2,(H,22,29)(H,25,26)(H,27,28).
What are the key properties of 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid?
4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 419.80 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90825009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).