1-[4-[4-(dimethylamino)piperidin-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

C34H45N9O3 — CID 46884544

IUPAC1-[4-[4-(dimethylamino)piperidin-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
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C34H45N9O3/c1-23-20-45-19-18-42(23)32-37-31(38-33(39-32)43-29-12-13-30(43)22-46-21-29)24-4-6-25(7-5-24)35-34(44)36-26-8-10-28(11-9-26)41-16-14-27(15-17-41)40(2)3/h4-11,23,27,29-30H,12-22H2,1-3H3,(H2,35,36,44)/t23-,29?,30?/m1/s1
InChIKeyYKVNJQGTRMCVSV-YJIDBOMVSA-N
MW627.79 g/mol
LogP4.31
Rot. Bonds7

About 1-[4-[4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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 46884544) has the molecular formula C34H45N9O3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidin-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 Name1-[4-[4-(dimethylamino)piperidin-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 CID46884544
Molecular FormulaC34H45N9O3
Molecular Weight627.79 g/mol
Exact Mass627.36
IUPAC Name1-[4-[4-(dimethylamino)piperidin-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
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C34H45N9O3/c1-23-20-45-19-18-42(23)32-37-31(38-33(39-32)43-29-12-13-30(43)22-46-21-29)24-4-6-25(7-5-24)35-34(44)36-26-8-10-28(11-9-26)41-16-14-27(15-17-41)40(2)3/h4-11,23,27,29-30H,12-22H2,1-3H3,(H2,35,36,44)/t23-,29?,30?/m1/s1
InChIKeyYKVNJQGTRMCVSV-YJIDBOMVSA-N
XLogP4.31
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.79
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(dimethylamino)piperidin-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 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-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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 46884544) is 1-[4-[4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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 C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1.
What is the InChIKey of 1-[4-[4-(dimethylamino)piperidin-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 YKVNJQGTRMCVSV-YJIDBOMVSA-N. The full InChI is InChI=1S/C34H45N9O3/c1-23-20-45-19-18-42(23)32-37-31(38-33(39-32)43-29-12-13-30(43)22-46-21-29)24-4-6-25(7-5-24)35-34(44)36-26-8-10-28(11-9-26)41-16-14-27(15-17-41)40(2)3/h4-11,23,27,29-30H,12-22H2,1-3H3,(H2,35,36,44)/t23-,29?,30?/m1/s1.
What are the key properties of 1-[4-[4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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 627.79 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)piperidin-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 46884544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).