tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate

C31H37N5O3 — CID 157303397

IUPACtert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)CC1
InChIInChI=1S/C31H37N5O3/c1-31(2,3)39-30(38)34-16-14-25(15-17-34)21-36-27(37)18-26-28(32-22-33-29(26)36)35(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24/h4-13,22,25H,14-21H2,1-3H3
InChIKeyZGBCPKJGNJSBEJ-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.22
Rot. Bonds7

About tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 157303397) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
PubChem CID157303397
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Nametert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)CC1
InChIInChI=1S/C31H37N5O3/c1-31(2,3)39-30(38)34-16-14-25(15-17-34)21-36-27(37)18-26-28(32-22-33-29(26)36)35(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24/h4-13,22,25H,14-21H2,1-3H3
InChIKeyZGBCPKJGNJSBEJ-UHFFFAOYSA-N
XLogP5.22
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
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tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
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tert-butyl 4-[[benzyl(ethyl)sulfamoyl]-methylamino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (CID 157303397) is tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ZGBCPKJGNJSBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-31(2,3)39-30(38)34-16-14-25(15-17-34)21-36-27(37)18-26-28(32-22-33-29(26)36)35(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24/h4-13,22,25H,14-21H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 157303397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).