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

C34H43N9O4 — CID 44516635

IUPAC1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C34H43N9O4/c44-31(41-15-11-29(12-16-41)40-13-1-2-14-40)26-5-9-28(10-6-26)36-34(45)35-27-7-3-25(4-8-27)30-37-32(42-17-21-46-22-18-42)39-33(38-30)43-19-23-47-24-20-43/h3-10,29H,1-2,11-24H2,(H2,35,36,45)
InChIKeyDARFQBXATOBEAV-UHFFFAOYSA-N
MW641.78 g/mol
LogP3.56
Rot. Bonds7

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

1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea (PubChem CID 44516635) has the molecular formula C34H43N9O4 and a molecular weight of 641.78 g/mol. Its IUPAC name is 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-pyrrolidin-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-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea
PubChem CID44516635
Molecular FormulaC34H43N9O4
Molecular Weight641.78 g/mol
Exact Mass641.34
IUPAC Name1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C34H43N9O4/c44-31(41-15-11-29(12-16-41)40-13-1-2-14-40)26-5-9-28(10-6-26)36-34(45)35-27-7-3-25(4-8-27)30-37-32(42-17-21-46-22-18-42)39-33(38-30)43-19-23-47-24-20-43/h3-10,29H,1-2,11-24H2,(H2,35,36,45)
InChIKeyDARFQBXATOBEAV-UHFFFAOYSA-N
XLogP3.56
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.78
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-pyrrolidin-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-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea (CID 44516635) is 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea is O=C(Nc1ccc(C(=O)N2CCC(N3CCCC3)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-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea?
The InChIKey is DARFQBXATOBEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N9O4/c44-31(41-15-11-29(12-16-41)40-13-1-2-14-40)26-5-9-28(10-6-26)36-34(45)35-27-7-3-25(4-8-27)30-37-32(42-17-21-46-22-18-42)39-33(38-30)43-19-23-47-24-20-43/h3-10,29H,1-2,11-24H2,(H2,35,36,45).
What are the key properties of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea?
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea has a molecular weight of 641.78 g/mol, XLogP of 3.56, 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-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 44516635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).