tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate

C29H38ClN7O4 — CID 20814863

IUPACtert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CC1CCN(C(=O)OC(C)(C)C)CC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C29H38ClN7O4/c1-5-40-26(38)23(16-20-9-12-36(13-10-20)28(39)41-29(2,3)4)33-24-17-25(37-14-11-31-19-37)35-27(34-24)32-18-21-7-6-8-22(30)15-21/h6-8,11,14-15,17,19-20,23H,5,9-10,12-13,16,18H2,1-4H3,(H2,32,33,34,35)
InChIKeyKUTYSPCLLBYNIM-UHFFFAOYSA-N
MW584.12 g/mol
LogP5.31
Rot. Bonds10

About tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 20814863) has the molecular formula C29H38ClN7O4 and a molecular weight of 584.12 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
PubChem CID20814863
Molecular FormulaC29H38ClN7O4
Molecular Weight584.12 g/mol
Exact Mass583.27
IUPAC Nametert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CC1CCN(C(=O)OC(C)(C)C)CC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C29H38ClN7O4/c1-5-40-26(38)23(16-20-9-12-36(13-10-20)28(39)41-29(2,3)4)33-24-17-25(37-14-11-31-19-37)35-27(34-24)32-18-21-7-6-8-22(30)15-21/h6-8,11,14-15,17,19-20,23H,5,9-10,12-13,16,18H2,1-4H3,(H2,32,33,34,35)
InChIKeyKUTYSPCLLBYNIM-UHFFFAOYSA-N
XLogP5.31
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate (CID 20814863) is tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate is CCOC(=O)C(CC1CCN(C(=O)OC(C)(C)C)CC1)Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1.
What is the InChIKey of tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is KUTYSPCLLBYNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O4/c1-5-40-26(38)23(16-20-9-12-36(13-10-20)28(39)41-29(2,3)4)33-24-17-25(37-14-11-31-19-37)35-27(34-24)32-18-21-7-6-8-22(30)15-21/h6-8,11,14-15,17,19-20,23H,5,9-10,12-13,16,18H2,1-4H3,(H2,32,33,34,35).
What are the key properties of tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 584.12 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 20814863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).