1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea

C35H45N9O4 — CID 44516636

IUPAC1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C35H45N9O4/c45-32(42-16-12-30(13-17-42)41-14-2-1-3-15-41)27-6-10-29(11-7-27)37-35(46)36-28-8-4-26(5-9-28)31-38-33(43-18-22-47-23-19-43)40-34(39-31)44-20-24-48-25-21-44/h4-11,30H,1-3,12-25H2,(H2,36,37,46)
InChIKeyNNTLLIDAXIUUPO-UHFFFAOYSA-N
MW655.80 g/mol
LogP3.95
Rot. Bonds7

About 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea

1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea (PubChem CID 44516636) has the molecular formula C35H45N9O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea
PubChem CID44516636
Molecular FormulaC35H45N9O4
Molecular Weight655.80 g/mol
Exact Mass655.36
IUPAC Name1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C35H45N9O4/c45-32(42-16-12-30(13-17-42)41-14-2-1-3-15-41)27-6-10-29(11-7-27)37-35(46)36-28-8-4-26(5-9-28)31-38-33(43-18-22-47-23-19-43)40-34(39-31)44-20-24-48-25-21-44/h4-11,30H,1-3,12-25H2,(H2,36,37,46)
InChIKeyNNTLLIDAXIUUPO-UHFFFAOYSA-N
XLogP3.95
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.80
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)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-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea (CID 44516636) is 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea is O=C(Nc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea?
The InChIKey is NNTLLIDAXIUUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9O4/c45-32(42-16-12-30(13-17-42)41-14-2-1-3-15-41)27-6-10-29(11-7-27)37-35(46)36-28-8-4-26(5-9-28)31-38-33(43-18-22-47-23-19-43)40-34(39-31)44-20-24-48-25-21-44/h4-11,30H,1-3,12-25H2,(H2,36,37,46).
What are the key properties of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea?
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea has a molecular weight of 655.80 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 44516636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).