1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine

C26H21BrN4 — CID 57378203

IUPAC1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4c5cc(Br)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C26H21BrN4/c27-20-11-12-23-21(15-20)25-29-24(18-7-9-19(10-8-18)26(28)13-4-14-26)22(16-31(25)30-23)17-5-2-1-3-6-17/h1-3,5-12,15-16H,4,13-14,28H2
InChIKeyBRQRBRMXOMGFSA-UHFFFAOYSA-N
MW469.39 g/mol
LogP6.32
Rot. Bonds3

About 1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine

1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine (PubChem CID 57378203) has the molecular formula C26H21BrN4 and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine
PubChem CID57378203
Molecular FormulaC26H21BrN4
Molecular Weight469.39 g/mol
Exact Mass468.09
IUPAC Name1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4c5cc(Br)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C26H21BrN4/c27-20-11-12-23-21(15-20)25-29-24(18-7-9-19(10-8-18)26(28)13-4-14-26)22(16-31(25)30-23)17-5-2-1-3-6-17/h1-3,5-12,15-16H,4,13-14,28H2
InChIKeyBRQRBRMXOMGFSA-UHFFFAOYSA-N
XLogP6.32
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine (CID 57378203) is 1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3nc4c5cc(Br)ccc5nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine?
The InChIKey is BRQRBRMXOMGFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4/c27-20-11-12-23-21(15-20)25-29-24(18-7-9-19(10-8-18)26(28)13-4-14-26)22(16-31(25)30-23)17-5-2-1-3-6-17/h1-3,5-12,15-16H,4,13-14,28H2.
What are the key properties of 1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine?
1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine has a molecular weight of 469.39 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 57378203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).