1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea

C31H36N8O3 — CID 145420388

IUPAC1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1
InChIInChI=1S/C31H36N8O3/c1-36(2)26-13-16-38(17-14-26)30(40)23-7-11-25(12-8-23)33-31(41)32-24-9-5-22(6-10-24)28-34-29(37-18-20-42-21-19-37)27-4-3-15-39(27)35-28/h3-12,15,26H,13-14,16-21H2,1-2H3,(H2,32,33,41)
InChIKeyFWLCNEPGPUTNAP-UHFFFAOYSA-N
MW568.68 g/mol
LogP4.04
Rot. Bonds6

About 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea (PubChem CID 145420388) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
PubChem CID145420388
Molecular FormulaC31H36N8O3
Molecular Weight568.68 g/mol
Exact Mass568.29
IUPAC Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1
InChIInChI=1S/C31H36N8O3/c1-36(2)26-13-16-38(17-14-26)30(40)23-7-11-25(12-8-23)33-31(41)32-24-9-5-22(6-10-24)28-34-29(37-18-20-42-21-19-37)27-4-3-15-39(27)35-28/h3-12,15,26H,13-14,16-21H2,1-2H3,(H2,32,33,41)
InChIKeyFWLCNEPGPUTNAP-UHFFFAOYSA-N
XLogP4.04
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea (CID 145420388) is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea is CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?
The InChIKey is FWLCNEPGPUTNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3/c1-36(2)26-13-16-38(17-14-26)30(40)23-7-11-25(12-8-23)33-31(41)32-24-9-5-22(6-10-24)28-34-29(37-18-20-42-21-19-37)27-4-3-15-39(27)35-28/h3-12,15,26H,13-14,16-21H2,1-2H3,(H2,32,33,41).
What are the key properties of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea has a molecular weight of 568.68 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea is sourced from PubChem (CID 145420388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).