SP-96

Name: SP-96 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₂₀FN₇O — CID 154573766

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea

SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1

InChIInChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-8-9-22-23(10-16)27-15-28-24(22)30-20-6-3-7-21(12-20)32-25(34)31-19-5-2-4-18(26)11-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34)

InChIKeyCGDYRZUPKPBLND-UHFFFAOYSA-N

MW453.48 g/mol

LogP5.56

Rot. Bonds5

About SP-96

SP-96 (PubChem CID 154573766) has the molecular formula C₂₅H₂₀FN₇O and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name	SP-96
PubChem CID	154573766
Molecular Formula	C₂₅H₂₀FN₇O
Molecular Weight	453.48 g/mol
Exact Mass	453.17
IUPAC Name	1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILES	Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1
InChI	InChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-8-9-22-23(10-16)27-15-28-24(22)30-20-6-3-7-21(12-20)32-25(34)31-19-5-2-4-18(26)11-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34)
InChIKey	CGDYRZUPKPBLND-UHFFFAOYSA-N
XLogP	5.56
TPSA	96.76 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.48
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of SP-96?

The IUPAC name of SP-96 (CID 154573766) is 1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.

What is the SMILES notation for SP-96?

The canonical SMILES for SP-96 is Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1.

What is the InChIKey of SP-96?

The InChIKey is CGDYRZUPKPBLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-8-9-22-23(10-16)27-15-28-24(22)30-20-6-3-7-21(12-20)32-25(34)31-19-5-2-4-18(26)11-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34).

What are the key properties of SP-96?

SP-96 has a molecular weight of 453.48 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for SP-96 is sourced from PubChem (CID 154573766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 154573766 — identifiers, structure, computed properties (public domain)

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