methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate

C33H27N5O2 — CID 57378089

IUPACmethyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)cn1
InChIInChI=1S/C33H27N5O2/c1-40-32(39)28-15-11-24(19-35-28)23-10-14-26-29(18-23)37-38-20-27(21-6-3-2-4-7-21)30(36-31(26)38)22-8-12-25(13-9-22)33(34)16-5-17-33/h2-4,6-15,18-20H,5,16-17,34H2,1H3
InChIKeyBPIQCLZAONJTIW-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.40
Rot. Bonds5

About methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate

methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate (PubChem CID 57378089) has the molecular formula C33H27N5O2 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate
PubChem CID57378089
Molecular FormulaC33H27N5O2
Molecular Weight525.61 g/mol
Exact Mass525.22
IUPAC Namemethyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)cn1
InChIInChI=1S/C33H27N5O2/c1-40-32(39)28-15-11-24(19-35-28)23-10-14-26-29(18-23)37-38-20-27(21-6-3-2-4-7-21)30(36-31(26)38)22-8-12-25(13-9-22)33(34)16-5-17-33/h2-4,6-15,18-20H,5,16-17,34H2,1H3
InChIKeyBPIQCLZAONJTIW-UHFFFAOYSA-N
XLogP6.40
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate (CID 57378089) is methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)cn1.
What is the InChIKey of methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate?
The InChIKey is BPIQCLZAONJTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O2/c1-40-32(39)28-15-11-24(19-35-28)23-10-14-26-29(18-23)37-38-20-27(21-6-3-2-4-7-21)30(36-31(26)38)22-8-12-25(13-9-22)33(34)16-5-17-33/h2-4,6-15,18-20H,5,16-17,34H2,1H3.
What are the key properties of methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate?
methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate is sourced from PubChem (CID 57378089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).