1-[4-[(4-methylpiperazin-1-yl)methyl]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

C32H41N9O3 — CID 52941322

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]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
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIInChI=1S/C32H41N9O3/c1-38-12-14-39(15-13-38)20-23-2-6-25(7-3-23)33-32(42)34-26-8-4-24(5-9-26)29-35-30(40-16-18-43-19-17-40)37-31(36-29)41-27-10-11-28(41)22-44-21-27/h2-9,27-28H,10-22H2,1H3,(H2,33,34,42)
InChIKeyMEENXBJHESDXRJ-UHFFFAOYSA-N
MW599.74 g/mol
LogP3.13
Rot. Bonds7

About 1-[4-[(4-methylpiperazin-1-yl)methyl]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

1-[4-[(4-methylpiperazin-1-yl)methyl]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 (PubChem CID 52941322) has the molecular formula C32H41N9O3 and a molecular weight of 599.74 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]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.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]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
PubChem CID52941322
Molecular FormulaC32H41N9O3
Molecular Weight599.74 g/mol
Exact Mass599.33
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]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
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIInChI=1S/C32H41N9O3/c1-38-12-14-39(15-13-38)20-23-2-6-25(7-3-23)33-32(42)34-26-8-4-24(5-9-26)29-35-30(40-16-18-43-19-17-40)37-31(36-29)41-27-10-11-28(41)22-44-21-27/h2-9,27-28H,10-22H2,1H3,(H2,33,34,42)
InChIKeyMEENXBJHESDXRJ-UHFFFAOYSA-N
XLogP3.13
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.74
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[(4-methylpiperazin-1-yl)methyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]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?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]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 52941322) is 1-[4-[(4-methylpiperazin-1-yl)methyl]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.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]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?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]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 is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]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?
The InChIKey is MEENXBJHESDXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O3/c1-38-12-14-39(15-13-38)20-23-2-6-25(7-3-23)33-32(42)34-26-8-4-24(5-9-26)29-35-30(40-16-18-43-19-17-40)37-31(36-29)41-27-10-11-28(41)22-44-21-27/h2-9,27-28H,10-22H2,1H3,(H2,33,34,42).
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]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?
1-[4-[(4-methylpiperazin-1-yl)methyl]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 has a molecular weight of 599.74 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]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 is sourced from PubChem (CID 52941322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).