1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide

C31H37N9O5 — CID 166625853

IUPAC1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIInChI=1S/C31H37N9O5/c32-26(41)21-9-11-38(12-10-21)28(42)23-3-7-25(8-4-23)34-31(43)33-24-5-1-22(2-6-24)27-35-29(39-13-17-44-18-14-39)37-30(36-27)40-15-19-45-20-16-40/h1-8,21H,9-20H2,(H2,32,41)(H2,33,34,43)
InChIKeyHMSOYXYBLZNHIF-UHFFFAOYSA-N
MW615.70 g/mol
LogP2.19
Rot. Bonds7

About 1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide

1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide (PubChem CID 166625853) has the molecular formula C31H37N9O5 and a molecular weight of 615.70 g/mol. Its IUPAC name is 1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide
PubChem CID166625853
Molecular FormulaC31H37N9O5
Molecular Weight615.70 g/mol
Exact Mass615.29
IUPAC Name1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIInChI=1S/C31H37N9O5/c32-26(41)21-9-11-38(12-10-21)28(42)23-3-7-25(8-4-23)34-31(43)33-24-5-1-22(2-6-24)27-35-29(39-13-17-44-18-14-39)37-30(36-27)40-15-19-45-20-16-40/h1-8,21H,9-20H2,(H2,32,41)(H2,33,34,43)
InChIKeyHMSOYXYBLZNHIF-UHFFFAOYSA-N
XLogP2.19
TPSA168.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.70
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide (CID 166625853) is 1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide?
The InChIKey is HMSOYXYBLZNHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O5/c32-26(41)21-9-11-38(12-10-21)28(42)23-3-7-25(8-4-23)34-31(43)33-24-5-1-22(2-6-24)27-35-29(39-13-17-44-18-14-39)37-30(36-27)40-15-19-45-20-16-40/h1-8,21H,9-20H2,(H2,32,41)(H2,33,34,43).
What are the key properties of 1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide?
1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide has a molecular weight of 615.70 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 166625853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).