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

C19H17ClFN5O4 — CID 91166573

IUPAC4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid
SMILESCn1cc(NC(=O)CCC(=O)O)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C19H17ClFN5O4/c1-26-8-13(25-14(27)4-5-15(28)29)16-18(26)17(24-9-23-16)19(30)22-7-10-2-3-12(21)11(20)6-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,22,30)(H,25,27)(H,28,29)
InChIKeyXJMCIGGPFMCWHK-UHFFFAOYSA-N
MW433.83 g/mol
LogP2.49
Rot. Bonds7

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

4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid (PubChem CID 91166573) has the molecular formula C19H17ClFN5O4 and a molecular weight of 433.83 g/mol. Its IUPAC name is 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid
PubChem CID91166573
Molecular FormulaC19H17ClFN5O4
Molecular Weight433.83 g/mol
Exact Mass433.10
IUPAC Name4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid
SMILESCn1cc(NC(=O)CCC(=O)O)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C19H17ClFN5O4/c1-26-8-13(25-14(27)4-5-15(28)29)16-18(26)17(24-9-23-16)19(30)22-7-10-2-3-12(21)11(20)6-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,22,30)(H,25,27)(H,28,29)
InChIKeyXJMCIGGPFMCWHK-UHFFFAOYSA-N
XLogP2.49
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid (CID 91166573) is 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid is Cn1cc(NC(=O)CCC(=O)O)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid?
The InChIKey is XJMCIGGPFMCWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O4/c1-26-8-13(25-14(27)4-5-15(28)29)16-18(26)17(24-9-23-16)19(30)22-7-10-2-3-12(21)11(20)6-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,22,30)(H,25,27)(H,28,29).
What are the key properties of 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid?
4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 433.83 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91166573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).