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

C32H25FN4O — CID 67991220

IUPAC5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol
SMILESNC1(c2ccc(-c3nc4c5ccc(-c6ccc(F)c(O)c6)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C32H25FN4O/c33-27-14-10-23(18-29(27)38)22-9-13-25-28(17-22)36-37-19-26(20-5-2-1-3-6-20)30(35-31(25)37)21-7-11-24(12-8-21)32(34)15-4-16-32/h1-3,5-14,17-19,38H,4,15-16,34H2
InChIKeyOETMQIBYSRBYMK-UHFFFAOYSA-N
MW500.58 g/mol
LogP7.07
Rot. Bonds4

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

5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol (PubChem CID 67991220) has the molecular formula C32H25FN4O and a molecular weight of 500.58 g/mol. Its IUPAC name is 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol
PubChem CID67991220
Molecular FormulaC32H25FN4O
Molecular Weight500.58 g/mol
Exact Mass500.20
IUPAC Name5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol
SMILESNC1(c2ccc(-c3nc4c5ccc(-c6ccc(F)c(O)c6)cc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C32H25FN4O/c33-27-14-10-23(18-29(27)38)22-9-13-25-28(17-22)36-37-19-26(20-5-2-1-3-6-20)30(35-31(25)37)21-7-11-24(12-8-21)32(34)15-4-16-32/h1-3,5-14,17-19,38H,4,15-16,34H2
InChIKeyOETMQIBYSRBYMK-UHFFFAOYSA-N
XLogP7.07
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 57.07
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-fluorophenol?
The IUPAC name of 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol (CID 67991220) is 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol.
What is the SMILES notation for 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol?
The canonical SMILES for 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol is NC1(c2ccc(-c3nc4c5ccc(-c6ccc(F)c(O)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-fluorophenol?
The InChIKey is OETMQIBYSRBYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O/c33-27-14-10-23(18-29(27)38)22-9-13-25-28(17-22)36-37-19-26(20-5-2-1-3-6-20)30(35-31(25)37)21-7-11-24(12-8-21)32(34)15-4-16-32/h1-3,5-14,17-19,38H,4,15-16,34H2.
What are the key properties of 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol?
5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]-2-fluorophenol has a molecular weight of 500.58 g/mol, XLogP of 7.07, 4 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-fluorophenol is sourced from PubChem (CID 67991220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).