1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide

C32H38N8O5 — CID 166631318

IUPAC1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C32H38N8O5/c33-29(41)27-3-1-2-12-40(27)30(42)23-6-10-25(11-7-23)35-32(43)34-24-8-4-22(5-9-24)26-21-28(38-13-17-44-18-14-38)37-31(36-26)39-15-19-45-20-16-39/h4-11,21,27H,1-3,12-20H2,(H2,33,41)(H2,34,35,43)
InChIKeyCKNHLWQMXOOWNO-UHFFFAOYSA-N
MW614.71 g/mol
LogP2.94
Rot. Bonds7

About 1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide

1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide (PubChem CID 166631318) has the molecular formula C32H38N8O5 and a molecular weight of 614.71 g/mol. Its IUPAC name is 1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide
PubChem CID166631318
Molecular FormulaC32H38N8O5
Molecular Weight614.71 g/mol
Exact Mass614.30
IUPAC Name1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C32H38N8O5/c33-29(41)27-3-1-2-12-40(27)30(42)23-6-10-25(11-7-23)35-32(43)34-24-8-4-22(5-9-24)26-21-28(38-13-17-44-18-14-38)37-31(36-26)39-15-19-45-20-16-39/h4-11,21,27H,1-3,12-20H2,(H2,33,41)(H2,34,35,43)
InChIKeyCKNHLWQMXOOWNO-UHFFFAOYSA-N
XLogP2.94
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide?
The IUPAC name of 1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide (CID 166631318) is 1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide?
The canonical SMILES for 1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide is NC(=O)C1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide?
The InChIKey is CKNHLWQMXOOWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O5/c33-29(41)27-3-1-2-12-40(27)30(42)23-6-10-25(11-7-23)35-32(43)34-24-8-4-22(5-9-24)26-21-28(38-13-17-44-18-14-38)37-31(36-26)39-15-19-45-20-16-39/h4-11,21,27H,1-3,12-20H2,(H2,33,41)(H2,34,35,43).
What are the key properties of 1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide?
1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide has a molecular weight of 614.71 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]carbamoylamino]benzoyl]piperidine-2-carboxamide is sourced from PubChem (CID 166631318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).