1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

C33H40N8O4 — CID 46884537

IUPAC1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIInChI=1S/C33H40N8O4/c1-39-14-16-40(17-15-39)31(42)24-4-8-26(9-5-24)35-33(43)34-25-6-2-22(3-7-25)29-36-30(23-12-18-44-19-13-23)38-32(37-29)41-27-10-11-28(41)21-45-20-27/h2-9,23,27-28H,10-21H2,1H3,(H2,34,35,43)
InChIKeySDAKRJNIGMBAAY-UHFFFAOYSA-N
MW612.74 g/mol
LogP3.83
Rot. Bonds6

About 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 46884537) has the molecular formula C33H40N8O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID46884537
Molecular FormulaC33H40N8O4
Molecular Weight612.74 g/mol
Exact Mass612.32
IUPAC Name1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIInChI=1S/C33H40N8O4/c1-39-14-16-40(17-15-39)31(42)24-4-8-26(9-5-24)35-33(43)34-25-6-2-22(3-7-25)29-36-30(23-12-18-44-19-13-23)38-32(37-29)41-27-10-11-28(41)21-45-20-27/h2-9,23,27-28H,10-21H2,1H3,(H2,34,35,43)
InChIKeySDAKRJNIGMBAAY-UHFFFAOYSA-N
XLogP3.83
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.74
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 46884537) is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is SDAKRJNIGMBAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O4/c1-39-14-16-40(17-15-39)31(42)24-4-8-26(9-5-24)35-33(43)34-25-6-2-22(3-7-25)29-36-30(23-12-18-44-19-13-23)38-32(37-29)41-27-10-11-28(41)21-45-20-27/h2-9,23,27-28H,10-21H2,1H3,(H2,34,35,43).
What are the key properties of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 612.74 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 46884537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).