1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea

C29H36N8O4 — CID 44517288

IUPAC1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea
SMILESCC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C29H36N8O4/c1-20(2)41-29-33-25(32-27(34-29)37-16-18-40-19-17-37)21-4-8-23(9-5-21)30-28(39)31-24-10-6-22(7-11-24)26(38)36-14-12-35(3)13-15-36/h4-11,20H,12-19H2,1-3H3,(H2,30,31,39)
InChIKeyXJPHXYLUBXRUNF-UHFFFAOYSA-N
MW560.66 g/mol
LogP3.19
Rot. Bonds7

About 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea

1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea (PubChem CID 44517288) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea
PubChem CID44517288
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea
SMILESCC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C29H36N8O4/c1-20(2)41-29-33-25(32-27(34-29)37-16-18-40-19-17-37)21-4-8-23(9-5-21)30-28(39)31-24-10-6-22(7-11-24)26(38)36-14-12-35(3)13-15-36/h4-11,20H,12-19H2,1-3H3,(H2,30,31,39)
InChIKeyXJPHXYLUBXRUNF-UHFFFAOYSA-N
XLogP3.19
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea (CID 44517288) is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea is CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea?
The InChIKey is XJPHXYLUBXRUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-20(2)41-29-33-25(32-27(34-29)37-16-18-40-19-17-37)21-4-8-23(9-5-21)30-28(39)31-24-10-6-22(7-11-24)26(38)36-14-12-35(3)13-15-36/h4-11,20H,12-19H2,1-3H3,(H2,30,31,39).
What are the key properties of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea?
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea has a molecular weight of 560.66 g/mol, XLogP of 3.19, 7 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-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea is sourced from PubChem (CID 44517288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).