1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea

C27H32N8O2 — CID 66558870

IUPAC1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
SMILESO=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cnn(CCN4CCOCC4)c3)nc2n1
InChIInChI=1S/C27H32N8O2/c36-27(28-11-5-4-8-21-6-2-1-3-7-21)33-25-10-9-23-26(32-25)31-24(19-29-23)22-18-30-35(20-22)13-12-34-14-16-37-17-15-34/h1-3,6-7,9-10,18-20H,4-5,8,11-17H2,(H2,28,31,32,33,36)
InChIKeyJCXBSFZMBCBDAC-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.36
Rot. Bonds10

About 1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea

1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (PubChem CID 66558870) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
PubChem CID66558870
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea
SMILESO=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cnn(CCN4CCOCC4)c3)nc2n1
InChIInChI=1S/C27H32N8O2/c36-27(28-11-5-4-8-21-6-2-1-3-7-21)33-25-10-9-23-26(32-25)31-24(19-29-23)22-18-30-35(20-22)13-12-34-14-16-37-17-15-34/h1-3,6-7,9-10,18-20H,4-5,8,11-17H2,(H2,28,31,32,33,36)
InChIKeyJCXBSFZMBCBDAC-UHFFFAOYSA-N
XLogP3.36
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The IUPAC name of 1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea (CID 66558870) is 1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cnn(CCN4CCOCC4)c3)nc2n1.
What is the InChIKey of 1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
The InChIKey is JCXBSFZMBCBDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c36-27(28-11-5-4-8-21-6-2-1-3-7-21)33-25-10-9-23-26(32-25)31-24(19-29-23)22-18-30-35(20-22)13-12-34-14-16-37-17-15-34/h1-3,6-7,9-10,18-20H,4-5,8,11-17H2,(H2,28,31,32,33,36).
What are the key properties of 1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea?
1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea has a molecular weight of 500.61 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 66558870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).