1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride

C30H38ClN9O4 — CID 45379224

IUPAC1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.Cl
InChIInChI=1S/C30H37N9O4.ClH/c1-36-10-12-37(13-11-36)27(40)23-4-8-25(9-5-23)32-30(41)31-24-6-2-22(3-7-24)26-33-28(38-14-18-42-19-15-38)35-29(34-26)39-16-20-43-21-17-39;/h2-9H,10-21H2,1H3,(H2,31,32,41);1H
InChIKeySLOKNOUVIOWJAP-UHFFFAOYSA-N
MW624.15 g/mol
LogP2.67
Rot. Bonds6

About 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride

1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride (PubChem CID 45379224) has the molecular formula C30H38ClN9O4 and a molecular weight of 624.15 g/mol. Its IUPAC name is 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride
PubChem CID45379224
Molecular FormulaC30H38ClN9O4
Molecular Weight624.15 g/mol
Exact Mass623.27
IUPAC Name1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.Cl
InChIInChI=1S/C30H37N9O4.ClH/c1-36-10-12-37(13-11-36)27(40)23-4-8-25(9-5-23)32-30(41)31-24-6-2-22(3-7-24)26-33-28(38-14-18-42-19-15-38)35-29(34-26)39-16-20-43-21-17-39;/h2-9H,10-21H2,1H3,(H2,31,32,41);1H
InChIKeySLOKNOUVIOWJAP-UHFFFAOYSA-N
XLogP2.67
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.15
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Gedatolisib
CID 44516953
N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 71721544
N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
CID 44473371
N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
CID 44514208
N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
CID 44514210
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
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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-isopropylpiperazine-1-carbonyl)phenyl)urea
CID 46866604

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride?
The IUPAC name of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride (CID 45379224) is 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride?
The canonical SMILES for 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.Cl.
What is the InChIKey of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride?
The InChIKey is SLOKNOUVIOWJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O4.ClH/c1-36-10-12-37(13-11-36)27(40)23-4-8-25(9-5-23)32-30(41)31-24-6-2-22(3-7-24)26-33-28(38-14-18-42-19-15-38)35-29(34-26)39-16-20-43-21-17-39;/h2-9H,10-21H2,1H3,(H2,31,32,41);1H.
What are the key properties of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride?
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride has a molecular weight of 624.15 g/mol, XLogP of 2.67, 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-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 45379224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).