tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate

C28H31FN6O4 — CID 155281936

IUPACtert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nccc(-c4cc(F)c5c(c4)C(C)(C)CO5)n3)nc2)C(=O)C1
InChIInChI=1S/C28H31FN6O4/c1-27(2,3)39-26(37)34-10-11-35(23(36)15-34)18-6-7-22(31-14-18)33-25-30-9-8-21(32-25)17-12-19-24(20(29)13-17)38-16-28(19,4)5/h6-9,12-14H,10-11,15-16H2,1-5H3,(H,30,31,32,33)
InChIKeySQTUKTUPHPSPQF-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate (PubChem CID 155281936) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate
PubChem CID155281936
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Nametert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nccc(-c4cc(F)c5c(c4)C(C)(C)CO5)n3)nc2)C(=O)C1
InChIInChI=1S/C28H31FN6O4/c1-27(2,3)39-26(37)34-10-11-35(23(36)15-34)18-6-7-22(31-14-18)33-25-30-9-8-21(32-25)17-12-19-24(20(29)13-17)38-16-28(19,4)5/h6-9,12-14H,10-11,15-16H2,1-5H3,(H,30,31,32,33)
InChIKeySQTUKTUPHPSPQF-UHFFFAOYSA-N
XLogP4.68
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-amino-1-[6-[[4-(7-fluorospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-methylpiperidin-2-one
CID 155282193
1-[4-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]phenyl]-3-(methylamino)piperidin-2-one
CID 155281955
tert-butyl 4-[6-[[4-(1-cyclopentyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 167438291
tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 135350367
tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 122544577
tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 138576582
tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 163381332
tert-butyl 4-[6-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 10195395
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
tert-butyl 4-[6-[[5-fluoro-4-(4-fluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 129102884
4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid
CID 67016194
tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 171482295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate (CID 155281936) is tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nccc(-c4cc(F)c5c(c4)C(C)(C)CO5)n3)nc2)C(=O)C1.
What is the InChIKey of tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is SQTUKTUPHPSPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-27(2,3)39-26(37)34-10-11-35(23(36)15-34)18-6-7-22(31-14-18)33-25-30-9-8-21(32-25)17-12-19-24(20(29)13-17)38-16-28(19,4)5/h6-9,12-14H,10-11,15-16H2,1-5H3,(H,30,31,32,33).
What are the key properties of tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 155281936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).