tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate

C25H34FN7O3 — CID 70657903

IUPACtert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(N4CCN(C(=O)OC(C)(C)C)CC4)n3)cc2)CC1
InChIInChI=1S/C25H34FN7O3/c1-18(34)30-9-11-31(12-10-30)20-7-5-19(6-8-20)28-23-27-17-21(26)22(29-23)32-13-15-33(16-14-32)24(35)36-25(2,3)4/h5-8,17H,9-16H2,1-4H3,(H,27,28,29)
InChIKeyPQCSSZNSDLRUDR-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 70657903) has the molecular formula C25H34FN7O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID70657903
Molecular FormulaC25H34FN7O3
Molecular Weight499.59 g/mol
Exact Mass499.27
IUPAC Nametert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(N4CCN(C(=O)OC(C)(C)C)CC4)n3)cc2)CC1
InChIInChI=1S/C25H34FN7O3/c1-18(34)30-9-11-31(12-10-30)20-7-5-19(6-8-20)28-23-27-17-21(26)22(29-23)32-13-15-33(16-14-32)24(35)36-25(2,3)4/h5-8,17H,9-16H2,1-4H3,(H,27,28,29)
InChIKeyPQCSSZNSDLRUDR-UHFFFAOYSA-N
XLogP3.08
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]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 tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate (CID 70657903) is tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate is CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(N4CCN(C(=O)OC(C)(C)C)CC4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is PQCSSZNSDLRUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7O3/c1-18(34)30-9-11-31(12-10-30)20-7-5-19(6-8-20)28-23-27-17-21(26)22(29-23)32-13-15-33(16-14-32)24(35)36-25(2,3)4/h5-8,17H,9-16H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70657903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).