1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C31H41N9O3 — CID 46884585

IUPAC1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C31H41N9O3/c1-22-20-42-18-16-39(22)29-34-28(35-30(36-29)40-17-19-43-21-23(40)2)24-4-6-25(7-5-24)32-31(41)33-26-8-10-27(11-9-26)38-14-12-37(3)13-15-38/h4-11,22-23H,12-21H2,1-3H3,(H2,32,33,41)/t22-,23-/m1/s1
InChIKeyJODYFYSTHIYITN-DHIUTWEWSA-N
MW587.73 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 46884585) has the molecular formula C31H41N9O3 and a molecular weight of 587.73 g/mol. Its IUPAC name is 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID46884585
Molecular FormulaC31H41N9O3
Molecular Weight587.73 g/mol
Exact Mass587.33
IUPAC Name1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C31H41N9O3/c1-22-20-42-18-16-39(22)29-34-28(35-30(36-29)40-17-19-43-21-23(40)2)24-4-6-25(7-5-24)32-31(41)33-26-8-10-27(11-9-26)38-14-12-37(3)13-15-38/h4-11,22-23H,12-21H2,1-3H3,(H2,32,33,41)/t22-,23-/m1/s1
InChIKeyJODYFYSTHIYITN-DHIUTWEWSA-N
XLogP3.38
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.73
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea with MolForge

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Related Compounds

Gedatolisib
CID 44516953
Gdc-0349
CID 59239165
4-(4,6-Dimorpholino-1,3,5-triazin-2-yl)aniline
CID 45379087
N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
CID 44473371
4-(3-(4-(4,6-Dimorpholino-1,3,5-triazin-2-yl)phenyl)ureido)-N-methylbenzamide
CID 44516310
1-(4-(4,6-Dimorpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenyl)urea
CID 44516635
1-(4-(1,4'-Bipiperidine-1'-carbonyl)phenyl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)urea
CID 44516636
1-(4-(4,6-Dimorpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea hydrochloride
CID 45379224
N-(2-(dimethylamino)ethyl)-4-(3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)ureido)-N-methylbenzamide hydrochloride
CID 45379226
(R)-1-(4-(4-(3-methylmorpholino)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea
CID 46864999
(R)-1-(4-(4-isopropylpiperazine-1-carbonyl)phenyl)-3-(4-(4-(3-methylmorpholino)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)urea
CID 46865000
1-(4-(4,6-Di(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea
CID 46865885

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 46884585) is 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1.
What is the InChIKey of 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is JODYFYSTHIYITN-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H41N9O3/c1-22-20-42-18-16-39(22)29-34-28(35-30(36-29)40-17-19-43-21-23(40)2)24-4-6-25(7-5-24)32-31(41)33-26-8-10-27(11-9-26)38-14-12-37(3)13-15-38/h4-11,22-23H,12-21H2,1-3H3,(H2,32,33,41)/t22-,23-/m1/s1.
What are the key properties of 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 587.73 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 46884585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).