butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate

C21H22Cl2FN7O2 — CID 156505117

IUPACbutyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Nc2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C21H22Cl2FN7O2/c1-2-3-8-33-21(32)31-7-6-12(10-31)28-20-25-9-15-18(30-20)19(27-11-26-15)29-14-5-4-13(22)16(23)17(14)24/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H,25,28,30)(H,26,27,29)
InChIKeyIYRHWRNCSVPQOC-UHFFFAOYSA-N
MW494.36 g/mol
LogP5.03
Rot. Bonds7

About butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate

butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 156505117) has the molecular formula C21H22Cl2FN7O2 and a molecular weight of 494.36 g/mol. Its IUPAC name is butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate
PubChem CID156505117
Molecular FormulaC21H22Cl2FN7O2
Molecular Weight494.36 g/mol
Exact Mass493.12
IUPAC Namebutyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Nc2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C21H22Cl2FN7O2/c1-2-3-8-33-21(32)31-7-6-12(10-31)28-20-25-9-15-18(30-20)19(27-11-26-15)29-14-5-4-13(22)16(23)17(14)24/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H,25,28,30)(H,26,27,29)
InChIKeyIYRHWRNCSVPQOC-UHFFFAOYSA-N
XLogP5.03
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate 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 butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate (CID 156505117) is butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC(Nc2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1.
What is the InChIKey of butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is IYRHWRNCSVPQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN7O2/c1-2-3-8-33-21(32)31-7-6-12(10-31)28-20-25-9-15-18(30-20)19(27-11-26-15)29-14-5-4-13(22)16(23)17(14)24/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H,25,28,30)(H,26,27,29).
What are the key properties of butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate?
butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 494.36 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156505117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).