1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate

C27H32ClN5O5 — CID 118025356

IUPAC1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
SMILESCC(C)C(=O)OC(=O)C1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H32ClN5O5/c1-15(2)23(34)37-24(35)16-10-17(14-33(13-16)26(36)38-27(3,4)5)31-25-30-12-20(28)22(32-25)19-11-29-21-9-7-6-8-18(19)21/h6-9,11-12,15-17,29H,10,13-14H2,1-5H3,(H,30,31,32)
InChIKeyXQMCTGSGVPFLLS-UHFFFAOYSA-N
MW542.04 g/mol
LogP5.04
Rot. Bonds5

About 1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate (PubChem CID 118025356) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
PubChem CID118025356
Molecular FormulaC27H32ClN5O5
Molecular Weight542.04 g/mol
Exact Mass541.21
IUPAC Name1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
SMILESCC(C)C(=O)OC(=O)C1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H32ClN5O5/c1-15(2)23(34)37-24(35)16-10-17(14-33(13-16)26(36)38-27(3,4)5)31-25-30-12-20(28)22(32-25)19-11-29-21-9-7-6-8-18(19)21/h6-9,11-12,15-17,29H,10,13-14H2,1-5H3,(H,30,31,32)
InChIKeyXQMCTGSGVPFLLS-UHFFFAOYSA-N
XLogP5.04
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate (CID 118025356) is 1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate is CC(C)C(=O)OC(=O)C1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The InChIKey is XQMCTGSGVPFLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-15(2)23(34)37-24(35)16-10-17(14-33(13-16)26(36)38-27(3,4)5)31-25-30-12-20(28)22(32-25)19-11-29-21-9-7-6-8-18(19)21/h6-9,11-12,15-17,29H,10,13-14H2,1-5H3,(H,30,31,32).
What are the key properties of 1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate has a molecular weight of 542.04 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 118025356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).