tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate

C27H38FN7O3 — CID 86636612

IUPACtert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(N4CCCCC4CNC(=O)OC(C)(C)C)n3)cc2)CC1
InChIInChI=1S/C27H38FN7O3/c1-19(36)33-13-15-34(16-14-33)21-10-8-20(9-11-21)31-25-29-18-23(28)24(32-25)35-12-6-5-7-22(35)17-30-26(37)38-27(2,3)4/h8-11,18,22H,5-7,12-17H2,1-4H3,(H,30,37)(H,29,31,32)
InChIKeyNGRNIPWAGANJDK-UHFFFAOYSA-N
MW527.65 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate (PubChem CID 86636612) has the molecular formula C27H38FN7O3 and a molecular weight of 527.65 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate
PubChem CID86636612
Molecular FormulaC27H38FN7O3
Molecular Weight527.65 g/mol
Exact Mass527.30
IUPAC Nametert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(N4CCCCC4CNC(=O)OC(C)(C)C)n3)cc2)CC1
InChIInChI=1S/C27H38FN7O3/c1-19(36)33-13-15-34(16-14-33)21-10-8-20(9-11-21)31-25-29-18-23(28)24(32-25)35-12-6-5-7-22(35)17-30-26(37)38-27(2,3)4/h8-11,18,22H,5-7,12-17H2,1-4H3,(H,30,37)(H,29,31,32)
InChIKeyNGRNIPWAGANJDK-UHFFFAOYSA-N
XLogP3.91
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate (CID 86636612) is tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate is CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(N4CCCCC4CNC(=O)OC(C)(C)C)n3)cc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate?
The InChIKey is NGRNIPWAGANJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O3/c1-19(36)33-13-15-34(16-14-33)21-10-8-20(9-11-21)31-25-29-18-23(28)24(32-25)35-12-6-5-7-22(35)17-30-26(37)38-27(2,3)4/h8-11,18,22H,5-7,12-17H2,1-4H3,(H,30,37)(H,29,31,32).
What are the key properties of tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate has a molecular weight of 527.65 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 86636612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).