1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea

C33H42N8O4 — CID 126752691

IUPAC1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIInChI=1S/C33H42N8O4/c1-38(2)28-11-13-40(14-12-28)31(42)25-5-9-27(10-6-25)35-33(43)34-26-7-3-24(4-8-26)29-23-30(39-15-19-44-20-16-39)37-32(36-29)41-17-21-45-22-18-41/h3-10,23,28H,11-22H2,1-2H3,(H2,34,35,43)
InChIKeyJOEUEHDGAWVPSS-UHFFFAOYSA-N
MW614.75 g/mol
LogP3.63
Rot. Bonds7

About 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea (PubChem CID 126752691) has the molecular formula C33H42N8O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea
PubChem CID126752691
Molecular FormulaC33H42N8O4
Molecular Weight614.75 g/mol
Exact Mass614.33
IUPAC Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIInChI=1S/C33H42N8O4/c1-38(2)28-11-13-40(14-12-28)31(42)25-5-9-27(10-6-25)35-33(43)34-26-7-3-24(4-8-26)29-23-30(39-15-19-44-20-16-39)37-32(36-29)41-17-21-45-22-18-41/h3-10,23,28H,11-22H2,1-2H3,(H2,34,35,43)
InChIKeyJOEUEHDGAWVPSS-UHFFFAOYSA-N
XLogP3.63
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.75
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea (CID 126752691) is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea is CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea?
The InChIKey is JOEUEHDGAWVPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O4/c1-38(2)28-11-13-40(14-12-28)31(42)25-5-9-27(10-6-25)35-33(43)34-26-7-3-24(4-8-26)29-23-30(39-15-19-44-20-16-39)37-32(36-29)41-17-21-45-22-18-41/h3-10,23,28H,11-22H2,1-2H3,(H2,34,35,43).
What are the key properties of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea?
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea has a molecular weight of 614.75 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 126752691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).