[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea

C22H26N6O2 — CID 10341289

IUPAC[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(N)=O)c2ccccc2)CC1
InChIInChI=1S/C22H26N6O2/c1-16-18(8-5-9-25-16)20(15-23)27-10-12-28(13-11-27)21(29)14-19(26-22(24)30)17-6-3-2-4-7-17/h2-9,19-20H,10-14H2,1H3,(H3,24,26,30)
InChIKeyHRPYXBODLSBBFG-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.90
Rot. Bonds6

About [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea

[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea (PubChem CID 10341289) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea.

Molecular Properties

Compound Name[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
PubChem CID10341289
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(N)=O)c2ccccc2)CC1
InChIInChI=1S/C22H26N6O2/c1-16-18(8-5-9-25-16)20(15-23)27-10-12-28(13-11-27)21(29)14-19(26-22(24)30)17-6-3-2-4-7-17/h2-9,19-20H,10-14H2,1H3,(H3,24,26,30)
InChIKeyHRPYXBODLSBBFG-UHFFFAOYSA-N
XLogP1.90
TPSA115.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea?
The IUPAC name of [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea (CID 10341289) is [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea.
What is the SMILES notation for [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea?
The canonical SMILES for [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(N)=O)c2ccccc2)CC1.
What is the InChIKey of [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea?
The InChIKey is HRPYXBODLSBBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-18(8-5-9-25-16)20(15-23)27-10-12-28(13-11-27)21(29)14-19(26-22(24)30)17-6-3-2-4-7-17/h2-9,19-20H,10-14H2,1H3,(H3,24,26,30).
What are the key properties of [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea?
[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea has a molecular weight of 406.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea is sourced from PubChem (CID 10341289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).