methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate

C34H28N4O2 — CID 57378201

IUPACmethyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c3c2)c1
InChIInChI=1S/C34H28N4O2/c1-40-33(39)26-10-5-9-24(19-26)25-13-16-30-28(20-25)32-36-31(23-11-14-27(15-12-23)34(35)17-6-18-34)29(21-38(32)37-30)22-7-3-2-4-8-22/h2-5,7-16,19-21H,6,17-18,35H2,1H3
InChIKeyJBWNOZGGWOQTJQ-UHFFFAOYSA-N
MW524.62 g/mol
LogP7.01
Rot. Bonds5

About methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate

methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate (PubChem CID 57378201) has the molecular formula C34H28N4O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate
PubChem CID57378201
Molecular FormulaC34H28N4O2
Molecular Weight524.62 g/mol
Exact Mass524.22
IUPAC Namemethyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c3c2)c1
InChIInChI=1S/C34H28N4O2/c1-40-33(39)26-10-5-9-24(19-26)25-13-16-30-28(20-25)32-36-31(23-11-14-27(15-12-23)34(35)17-6-18-34)29(21-38(32)37-30)22-7-3-2-4-8-22/h2-5,7-16,19-21H,6,17-18,35H2,1H3
InChIKeyJBWNOZGGWOQTJQ-UHFFFAOYSA-N
XLogP7.01
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate?
The IUPAC name of methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate (CID 57378201) is methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate?
The canonical SMILES for methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate is COC(=O)c1cccc(-c2ccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c3c2)c1.
What is the InChIKey of methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate?
The InChIKey is JBWNOZGGWOQTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O2/c1-40-33(39)26-10-5-9-24(19-26)25-13-16-30-28(20-25)32-36-31(23-11-14-27(15-12-23)34(35)17-6-18-34)29(21-38(32)37-30)22-7-3-2-4-8-22/h2-5,7-16,19-21H,6,17-18,35H2,1H3.
What are the key properties of methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate?
methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate has a molecular weight of 524.62 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate is sourced from PubChem (CID 57378201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).