1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea

C27H28N6O2 — CID 53021678

IUPAC1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2CCN(c3nc4cccnc4n(Cc4ccccc4)c3=O)CC2)cc1
InChIInChI=1S/C27H28N6O2/c1-19-9-11-21(12-10-19)29-27(35)30-22-13-16-32(17-14-22)25-26(34)33(18-20-6-3-2-4-7-20)24-23(31-25)8-5-15-28-24/h2-12,15,22H,13-14,16-18H2,1H3,(H2,29,30,35)
InChIKeyVBEFCSIBWUDKHQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.94
Rot. Bonds5

About 1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea

1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea (PubChem CID 53021678) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea
PubChem CID53021678
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2CCN(c3nc4cccnc4n(Cc4ccccc4)c3=O)CC2)cc1
InChIInChI=1S/C27H28N6O2/c1-19-9-11-21(12-10-19)29-27(35)30-22-13-16-32(17-14-22)25-26(34)33(18-20-6-3-2-4-7-20)24-23(31-25)8-5-15-28-24/h2-12,15,22H,13-14,16-18H2,1H3,(H2,29,30,35)
InChIKeyVBEFCSIBWUDKHQ-UHFFFAOYSA-N
XLogP3.94
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea (CID 53021678) is 1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC2CCN(c3nc4cccnc4n(Cc4ccccc4)c3=O)CC2)cc1.
What is the InChIKey of 1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea?
The InChIKey is VBEFCSIBWUDKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-19-9-11-21(12-10-19)29-27(35)30-22-13-16-32(17-14-22)25-26(34)33(18-20-6-3-2-4-7-20)24-23(31-25)8-5-15-28-24/h2-12,15,22H,13-14,16-18H2,1H3,(H2,29,30,35).
What are the key properties of 1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea?
1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea has a molecular weight of 468.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 53021678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).