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

C28H24N4O2 — CID 57378635

IUPACmethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate
SMILESCOC(=O)c1cccc2c1nn1cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc21
InChIInChI=1S/C28H24N4O2/c1-34-27(33)22-10-5-9-21-25(22)31-32-17-23(18-7-3-2-4-8-18)24(30-26(21)32)19-11-13-20(14-12-19)28(29)15-6-16-28/h2-5,7-14,17H,6,15-16,29H2,1H3
InChIKeyFZNVVBCJEGQFRR-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.34
Rot. Bonds4

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

methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate (PubChem CID 57378635) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate
PubChem CID57378635
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Namemethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate
SMILESCOC(=O)c1cccc2c1nn1cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc21
InChIInChI=1S/C28H24N4O2/c1-34-27(33)22-10-5-9-21-25(22)31-32-17-23(18-7-3-2-4-8-18)24(30-26(21)32)19-11-13-20(14-12-19)28(29)15-6-16-28/h2-5,7-14,17H,6,15-16,29H2,1H3
InChIKeyFZNVVBCJEGQFRR-UHFFFAOYSA-N
XLogP5.34
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate?
The IUPAC name of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate (CID 57378635) is methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate.
What is the SMILES notation for methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate?
The canonical SMILES for methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate is COC(=O)c1cccc2c1nn1cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc21.
What is the InChIKey of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate?
The InChIKey is FZNVVBCJEGQFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-34-27(33)22-10-5-9-21-25(22)31-32-17-23(18-7-3-2-4-8-18)24(30-26(21)32)19-11-13-20(14-12-19)28(29)15-6-16-28/h2-5,7-14,17H,6,15-16,29H2,1H3.
What are the key properties of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate?
methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate is sourced from PubChem (CID 57378635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).