1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

About 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 46884542) has the molecular formula C33H43N9O3 and a molecular weight of 613.77 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name	1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID	46884542
Molecular Formula	C33H43N9O3
Molecular Weight	613.77 g/mol
Exact Mass	613.35
IUPAC Name	1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILES	CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5CCOC[C@H]5C)n4)cc3)cc2)CC1
InChI	InChI=1S/C33H43N9O3/c1-3-39-14-16-40(17-15-39)27-10-8-26(9-11-27)35-33(43)34-25-6-4-24(5-7-25)30-36-31(41-18-19-44-20-23(41)2)38-32(37-30)42-28-12-13-29(42)22-45-21-28/h4-11,23,28-29H,3,12-22H2,1-2H3,(H2,34,35,43)/t23-,28?,29?/m1/s1
InChIKey	UEDDKSHVEFFQBG-XPCYEKABSA-N
XLogP	3.92
TPSA	111.22 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.77
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-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-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 46884542) is 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-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-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-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-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5CCOC[C@H]5C)n4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is UEDDKSHVEFFQBG-XPCYEKABSA-N. The full InChI is InChI=1S/C33H43N9O3/c1-3-39-14-16-40(17-15-39)27-10-8-26(9-11-27)35-33(43)34-25-6-4-24(5-7-25)30-36-31(41-18-19-44-20-23(41)2)38-32(37-30)42-28-12-13-29(42)22-45-21-28/h4-11,23,28-29H,3,12-22H2,1-2H3,(H2,34,35,43)/t23-,28?,29?/m1/s1.

What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?

1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-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 613.77 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-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 46884542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).