butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate

C29H28BrClFN9O4 — CID 171854126

IUPACbutyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nc3c(Nc4cc(Cl)c(Oc5ccn6ncnc6c5)cc4F)ncnc3cc2Br)C[C@H]1CO
InChIInChI=1S/C29H28BrClFN9O4/c1-2-3-8-44-29(43)40-7-6-39(13-17(40)14-42)28-19(30)10-23-26(38-28)27(35-15-33-23)37-22-11-20(31)24(12-21(22)32)45-18-4-5-41-25(9-18)34-16-36-41/h4-5,9-12,15-17,42H,2-3,6-8,13-14H2,1H3,(H,33,35,37)/t17-/m0/s1
InChIKeySBEBHTZYYCJSTL-KRWDZBQOSA-N
MW700.96 g/mol
LogP5.58
Rot. Bonds9

About butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate

butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 171854126) has the molecular formula C29H28BrClFN9O4 and a molecular weight of 700.96 g/mol. Its IUPAC name is butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID171854126
Molecular FormulaC29H28BrClFN9O4
Molecular Weight700.96 g/mol
Exact Mass699.11
IUPAC Namebutyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2nc3c(Nc4cc(Cl)c(Oc5ccn6ncnc6c5)cc4F)ncnc3cc2Br)C[C@H]1CO
InChIInChI=1S/C29H28BrClFN9O4/c1-2-3-8-44-29(43)40-7-6-39(13-17(40)14-42)28-19(30)10-23-26(38-28)27(35-15-33-23)37-22-11-20(31)24(12-21(22)32)45-18-4-5-41-25(9-18)34-16-36-41/h4-5,9-12,15-17,42H,2-3,6-8,13-14H2,1H3,(H,33,35,37)/t17-/m0/s1
InChIKeySBEBHTZYYCJSTL-KRWDZBQOSA-N
XLogP5.58
TPSA143.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.96
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-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 (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate (CID 171854126) is butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2nc3c(Nc4cc(Cl)c(Oc5ccn6ncnc6c5)cc4F)ncnc3cc2Br)C[C@H]1CO.
What is the InChIKey of butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is SBEBHTZYYCJSTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H28BrClFN9O4/c1-2-3-8-44-29(43)40-7-6-39(13-17(40)14-42)28-19(30)10-23-26(38-28)27(35-15-33-23)37-22-11-20(31)24(12-21(22)32)45-18-4-5-41-25(9-18)34-16-36-41/h4-5,9-12,15-17,42H,2-3,6-8,13-14H2,1H3,(H,33,35,37)/t17-/m0/s1.
What are the key properties of butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 700.96 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-4-[7-bromo-4-[5-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 171854126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).