2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid

C27H22N4O2 — CID 118221665

IUPAC2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid
SMILESNC1(c2ccc(-c3nc4c5cccc(C(=O)O)c5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C27H22N4O2/c28-27(14-5-15-27)19-12-10-18(11-13-19)23-22(17-6-2-1-3-7-17)16-31-25(29-23)20-8-4-9-21(26(32)33)24(20)30-31/h1-4,6-13,16H,5,14-15,28H2,(H,32,33)
InChIKeyJRZSFJBNPSMMAN-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.25
Rot. Bonds4

About 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid

2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid (PubChem CID 118221665) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid
PubChem CID118221665
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid
SMILESNC1(c2ccc(-c3nc4c5cccc(C(=O)O)c5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C27H22N4O2/c28-27(14-5-15-27)19-12-10-18(11-13-19)23-22(17-6-2-1-3-7-17)16-31-25(29-23)20-8-4-9-21(26(32)33)24(20)30-31/h1-4,6-13,16H,5,14-15,28H2,(H,32,33)
InChIKeyJRZSFJBNPSMMAN-UHFFFAOYSA-N
XLogP5.25
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid?
The IUPAC name of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid (CID 118221665) is 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid.
What is the SMILES notation for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid?
The canonical SMILES for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid is NC1(c2ccc(-c3nc4c5cccc(C(=O)O)c5nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid?
The InChIKey is JRZSFJBNPSMMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c28-27(14-5-15-27)19-12-10-18(11-13-19)23-22(17-6-2-1-3-7-17)16-31-25(29-23)20-8-4-9-21(26(32)33)24(20)30-31/h1-4,6-13,16H,5,14-15,28H2,(H,32,33).
What are the key properties of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid?
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid has a molecular weight of 434.50 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid is sourced from PubChem (CID 118221665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).