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

C27H32N8O4 — CID 56677283

IUPAC1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCOc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H32N8O4/c1-33-11-13-34(14-12-33)24(36)20-5-9-22(10-6-20)29-26(37)28-21-7-3-19(4-8-21)23-30-25(32-27(31-23)38-2)35-15-17-39-18-16-35/h3-10H,11-18H2,1-2H3,(H2,28,29,37)
InChIKeyMGQDDAHTGNTYQE-UHFFFAOYSA-N
MW532.61 g/mol
LogP2.42
Rot. Bonds6

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

1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 56677283) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is 1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID56677283
Molecular FormulaC27H32N8O4
Molecular Weight532.61 g/mol
Exact Mass532.25
IUPAC Name1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCOc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H32N8O4/c1-33-11-13-34(14-12-33)24(36)20-5-9-22(10-6-20)29-26(37)28-21-7-3-19(4-8-21)23-30-25(32-27(31-23)38-2)35-15-17-39-18-16-35/h3-10H,11-18H2,1-2H3,(H2,28,29,37)
InChIKeyMGQDDAHTGNTYQE-UHFFFAOYSA-N
XLogP2.42
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 56677283) is 1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is MGQDDAHTGNTYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-33-11-13-34(14-12-33)24(36)20-5-9-22(10-6-20)29-26(37)28-21-7-3-19(4-8-21)23-30-25(32-27(31-23)38-2)35-15-17-39-18-16-35/h3-10H,11-18H2,1-2H3,(H2,28,29,37).
What are the key properties of 1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 532.61 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 56677283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).