6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline

C25H20FN5O2S2 — CID 22031532

IUPAC6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline
SMILESO=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)s1)N1CCCC1
InChIInChI=1S/C25H20FN5O2S2/c26-18-6-3-16(4-7-18)24-20(14-29-30-24)17-5-8-21-19(13-17)25(28-15-27-21)22-9-10-23(34-22)35(32,33)31-11-1-2-12-31/h3-10,13-15H,1-2,11-12H2,(H,29,30)
InChIKeyVBXFSAYEULDBCP-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.34
Rot. Bonds5

About 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline

6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline (PubChem CID 22031532) has the molecular formula C25H20FN5O2S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline
PubChem CID22031532
Molecular FormulaC25H20FN5O2S2
Molecular Weight505.60 g/mol
Exact Mass505.10
IUPAC Name6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline
SMILESO=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)s1)N1CCCC1
InChIInChI=1S/C25H20FN5O2S2/c26-18-6-3-16(4-7-18)24-20(14-29-30-24)17-5-8-21-19(13-17)25(28-15-27-21)22-9-10-23(34-22)35(32,33)31-11-1-2-12-31/h3-10,13-15H,1-2,11-12H2,(H,29,30)
InChIKeyVBXFSAYEULDBCP-UHFFFAOYSA-N
XLogP5.34
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline?
The IUPAC name of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline (CID 22031532) is 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline is O=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)s1)N1CCCC1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline?
The InChIKey is VBXFSAYEULDBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2S2/c26-18-6-3-16(4-7-18)24-20(14-29-30-24)17-5-8-21-19(13-17)25(28-15-27-21)22-9-10-23(34-22)35(32,33)31-11-1-2-12-31/h3-10,13-15H,1-2,11-12H2,(H,29,30).
What are the key properties of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline?
6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline has a molecular weight of 505.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline is sourced from PubChem (CID 22031532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).