1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea

C28H26N6O2 — CID 70689294

IUPAC1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
SMILESNCCCOc1cccc2c(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccccc4)c3)nn12
InChIInChI=1S/C28H26N6O2/c29-15-6-18-36-25-12-5-11-24-26(20-13-16-30-17-14-20)27(33-34(24)25)21-7-4-10-23(19-21)32-28(35)31-22-8-2-1-3-9-22/h1-5,7-14,16-17,19H,6,15,18,29H2,(H2,31,32,35)
InChIKeyDCPISLGHUXZWSY-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.43
Rot. Bonds8

About 1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea

1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea (PubChem CID 70689294) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
PubChem CID70689294
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
SMILESNCCCOc1cccc2c(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccccc4)c3)nn12
InChIInChI=1S/C28H26N6O2/c29-15-6-18-36-25-12-5-11-24-26(20-13-16-30-17-14-20)27(33-34(24)25)21-7-4-10-23(19-21)32-28(35)31-22-8-2-1-3-9-22/h1-5,7-14,16-17,19H,6,15,18,29H2,(H2,31,32,35)
InChIKeyDCPISLGHUXZWSY-UHFFFAOYSA-N
XLogP5.43
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea (CID 70689294) is 1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea is NCCCOc1cccc2c(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccccc4)c3)nn12.
What is the InChIKey of 1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
The InChIKey is DCPISLGHUXZWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c29-15-6-18-36-25-12-5-11-24-26(20-13-16-30-17-14-20)27(33-34(24)25)21-7-4-10-23(19-21)32-28(35)31-22-8-2-1-3-9-22/h1-5,7-14,16-17,19H,6,15,18,29H2,(H2,31,32,35).
What are the key properties of 1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea has a molecular weight of 478.56 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(3-aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 70689294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).