[5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol

C33H27FN4O — CID 57377876

IUPAC[5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol
SMILESNC1(c2ccc(-c3nc4c5ccc(-c6ccc(F)c(CO)c6)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C33H27FN4O/c34-29-14-10-23(17-25(29)20-39)24-9-13-27-30(18-24)37-38-19-28(21-5-2-1-3-6-21)31(36-32(27)38)22-7-11-26(12-8-22)33(35)15-4-16-33/h1-3,5-14,17-19,39H,4,15-16,20,35H2
InChIKeyZLNUDOMARPPZJG-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.85
Rot. Bonds5

About [5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol

[5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol (PubChem CID 57377876) has the molecular formula C33H27FN4O and a molecular weight of 514.60 g/mol. Its IUPAC name is [5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol
PubChem CID57377876
Molecular FormulaC33H27FN4O
Molecular Weight514.60 g/mol
Exact Mass514.22
IUPAC Name[5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol
SMILESNC1(c2ccc(-c3nc4c5ccc(-c6ccc(F)c(CO)c6)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C33H27FN4O/c34-29-14-10-23(17-25(29)20-39)24-9-13-27-30(18-24)37-38-19-28(21-5-2-1-3-6-21)31(36-32(27)38)22-7-11-26(12-8-22)33(35)15-4-16-33/h1-3,5-14,17-19,39H,4,15-16,20,35H2
InChIKeyZLNUDOMARPPZJG-UHFFFAOYSA-N
XLogP6.85
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol?
The IUPAC name of [5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol (CID 57377876) is [5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol.
What is the SMILES notation for [5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol?
The canonical SMILES for [5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol is NC1(c2ccc(-c3nc4c5ccc(-c6ccc(F)c(CO)c6)cc5nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol?
The InChIKey is ZLNUDOMARPPZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O/c34-29-14-10-23(17-25(29)20-39)24-9-13-27-30(18-24)37-38-19-28(21-5-2-1-3-6-21)31(36-32(27)38)22-7-11-26(12-8-22)33(35)15-4-16-33/h1-3,5-14,17-19,39H,4,15-16,20,35H2.
What are the key properties of [5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol?
[5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol has a molecular weight of 514.60 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenyl]methanol is sourced from PubChem (CID 57377876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).