tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C27H34N4O7 — CID 126646203

IUPACtert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(O[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4OC(=O)c3ccccc3)n2)CC1
InChIInChI=1S/C27H34N4O7/c1-27(2,3)38-26(33)31-13-10-18(11-14-31)29-25-28-12-9-21(30-25)36-19-15-34-23-20(16-35-22(19)23)37-24(32)17-7-5-4-6-8-17/h4-9,12,18-20,22-23H,10-11,13-16H2,1-3H3,(H,28,29,30)/t19-,20-,22+,23+/m0/s1
InChIKeyHKVKQZZIMIMLFW-JFJDKTSWSA-N
MW526.59 g/mol
LogP3.06
Rot. Bonds6

About tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 126646203) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID126646203
Molecular FormulaC27H34N4O7
Molecular Weight526.59 g/mol
Exact Mass526.24
IUPAC Nametert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(O[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4OC(=O)c3ccccc3)n2)CC1
InChIInChI=1S/C27H34N4O7/c1-27(2,3)38-26(33)31-13-10-18(11-14-31)29-25-28-12-9-21(30-25)36-19-15-34-23-20(16-35-22(19)23)37-24(32)17-7-5-4-6-8-17/h4-9,12,18-20,22-23H,10-11,13-16H2,1-3H3,(H,28,29,30)/t19-,20-,22+,23+/m0/s1
InChIKeyHKVKQZZIMIMLFW-JFJDKTSWSA-N
XLogP3.06
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-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

Related Compounds

tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 151604611
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
[(3aR,6S,6aR)-3-(2-methylsulfanylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
CID 126652333
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 91362323
tert-butyl 4-[[4-[4-(dimethylamino)indol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 90974192
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 11648847
tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58702319
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 126646203) is tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nccc(O[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4OC(=O)c3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is HKVKQZZIMIMLFW-JFJDKTSWSA-N. The full InChI is InChI=1S/C27H34N4O7/c1-27(2,3)38-26(33)31-13-10-18(11-14-31)29-25-28-12-9-21(30-25)36-19-15-34-23-20(16-35-22(19)23)37-24(32)17-7-5-4-6-8-17/h4-9,12,18-20,22-23H,10-11,13-16H2,1-3H3,(H,28,29,30)/t19-,20-,22+,23+/m0/s1.
What are the key properties of tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 126646203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).