4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide

C32H27N5O2S — CID 67991231

IUPAC4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide
SMILESNC1(c2ccc(-c3nc4c5cc(-c6ccc(S(N)(=O)=O)cc6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C32H27N5O2S/c33-32(17-4-18-32)25-12-7-23(8-13-25)30-28(22-5-2-1-3-6-22)20-37-31(35-30)27-19-24(11-16-29(27)36-37)21-9-14-26(15-10-21)40(34,38)39/h1-3,5-16,19-20H,4,17-18,33H2,(H2,34,38,39)
InChIKeyGLOJRHINODDWMU-UHFFFAOYSA-N
MW545.67 g/mol
LogP5.87
Rot. Bonds5

About 4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide

4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide (PubChem CID 67991231) has the molecular formula C32H27N5O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is 4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide
PubChem CID67991231
Molecular FormulaC32H27N5O2S
Molecular Weight545.67 g/mol
Exact Mass545.19
IUPAC Name4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide
SMILESNC1(c2ccc(-c3nc4c5cc(-c6ccc(S(N)(=O)=O)cc6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C32H27N5O2S/c33-32(17-4-18-32)25-12-7-23(8-13-25)30-28(22-5-2-1-3-6-22)20-37-31(35-30)27-19-24(11-16-29(27)36-37)21-9-14-26(15-10-21)40(34,38)39/h1-3,5-16,19-20H,4,17-18,33H2,(H2,34,38,39)
InChIKeyGLOJRHINODDWMU-UHFFFAOYSA-N
XLogP5.87
TPSA116.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide (CID 67991231) is 4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide is NC1(c2ccc(-c3nc4c5cc(-c6ccc(S(N)(=O)=O)cc6)ccc5nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide?
The InChIKey is GLOJRHINODDWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O2S/c33-32(17-4-18-32)25-12-7-23(8-13-25)30-28(22-5-2-1-3-6-22)20-37-31(35-30)27-19-24(11-16-29(27)36-37)21-9-14-26(15-10-21)40(34,38)39/h1-3,5-16,19-20H,4,17-18,33H2,(H2,34,38,39).
What are the key properties of 4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide?
4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide has a molecular weight of 545.67 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzenesulfonamide is sourced from PubChem (CID 67991231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).