1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

C29H38N8O2 — CID 66585548

IUPAC1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
SMILESCCc1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C29H38N8O2/c1-4-26-32-27(34-28(33-26)37-17-19-39-20-18-37)21-5-7-22(8-6-21)30-29(38)31-23-9-11-25(12-10-23)36-15-13-24(14-16-36)35(2)3/h5-12,24H,4,13-20H2,1-3H3,(H2,30,31,38)
InChIKeyQGSFVRZFHNHAFE-UHFFFAOYSA-N
MW530.68 g/mol
LogP4.11
Rot. Bonds7

About 1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea (PubChem CID 66585548) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
PubChem CID66585548
Molecular FormulaC29H38N8O2
Molecular Weight530.68 g/mol
Exact Mass530.31
IUPAC Name1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
SMILESCCc1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C29H38N8O2/c1-4-26-32-27(34-28(33-26)37-17-19-39-20-18-37)21-5-7-22(8-6-21)30-29(38)31-23-9-11-25(12-10-23)36-15-13-24(14-16-36)35(2)3/h5-12,24H,4,13-20H2,1-3H3,(H2,30,31,38)
InChIKeyQGSFVRZFHNHAFE-UHFFFAOYSA-N
XLogP4.11
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide
CID 66585608
1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 77148924
1-[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 141367165
3-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]phenyl]-1,1-dimethylurea
CID 66586009
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 66585697
2-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-N-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]acetamide
CID 159121956
1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 87059834
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 69051616
4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
CID 66585863
4-(4-ethyl-6-phenyl-1,3,5-triazin-2-yl)morpholine
CID 141367198
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 66586075

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea (CID 66585548) is 1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea is CCc1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea?
The InChIKey is QGSFVRZFHNHAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-4-26-32-27(34-28(33-26)37-17-19-39-20-18-37)21-5-7-22(8-6-21)30-29(38)31-23-9-11-25(12-10-23)36-15-13-24(14-16-36)35(2)3/h5-12,24H,4,13-20H2,1-3H3,(H2,30,31,38).
What are the key properties of 1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea?
1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea has a molecular weight of 530.68 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea is sourced from PubChem (CID 66585548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).