1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine

C33H27FN4O — CID 57377979

IUPAC1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine
SMILESCOc1cc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)ccc1F
InChIInChI=1S/C33H27FN4O/c1-39-30-19-24(11-15-28(30)34)23-10-14-26-29(18-23)37-38-20-27(21-6-3-2-4-7-21)31(36-32(26)38)22-8-12-25(13-9-22)33(35)16-5-17-33/h2-4,6-15,18-20H,5,16-17,35H2,1H3
InChIKeyXIKQJZOZTRSSFJ-UHFFFAOYSA-N
MW514.60 g/mol
LogP7.37
Rot. Bonds5

About 1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine

1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine (PubChem CID 57377979) has the molecular formula C33H27FN4O and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine
PubChem CID57377979
Molecular FormulaC33H27FN4O
Molecular Weight514.60 g/mol
Exact Mass514.22
IUPAC Name1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine
SMILESCOc1cc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)ccc1F
InChIInChI=1S/C33H27FN4O/c1-39-30-19-24(11-15-28(30)34)23-10-14-26-29(18-23)37-38-20-27(21-6-3-2-4-7-21)31(36-32(26)38)22-8-12-25(13-9-22)33(35)16-5-17-33/h2-4,6-15,18-20H,5,16-17,35H2,1H3
InChIKeyXIKQJZOZTRSSFJ-UHFFFAOYSA-N
XLogP7.37
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine (CID 57377979) is 1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine is COc1cc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)ccc1F.
What is the InChIKey of 1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine?
The InChIKey is XIKQJZOZTRSSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O/c1-39-30-19-24(11-15-28(30)34)23-10-14-26-29(18-23)37-38-20-27(21-6-3-2-4-7-21)31(36-32(26)38)22-8-12-25(13-9-22)33(35)16-5-17-33/h2-4,6-15,18-20H,5,16-17,35H2,1H3.
What are the key properties of 1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine?
1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine has a molecular weight of 514.60 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-(4-fluoro-3-methoxyphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 57377979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).