methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate

C29H25N5O2 — CID 58344970

IUPACmethyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CCC1
InChIInChI=1S/C29H25N5O2/c1-36-28(35)29(16-6-17-29)20-10-12-21(13-11-20)34-26(22-9-5-18-31-25(22)30)33-24-15-14-23(32-27(24)34)19-7-3-2-4-8-19/h2-5,7-15,18H,6,16-17H2,1H3,(H2,30,31)
InChIKeyCPFVKDSDYFWAIN-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.33
Rot. Bonds5

About methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate

methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate (PubChem CID 58344970) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate
PubChem CID58344970
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Namemethyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CCC1
InChIInChI=1S/C29H25N5O2/c1-36-28(35)29(16-6-17-29)20-10-12-21(13-11-20)34-26(22-9-5-18-31-25(22)30)33-24-15-14-23(32-27(24)34)19-7-3-2-4-8-19/h2-5,7-15,18H,6,16-17H2,1H3,(H2,30,31)
InChIKeyCPFVKDSDYFWAIN-UHFFFAOYSA-N
XLogP5.33
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate (CID 58344970) is methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CCC1.
What is the InChIKey of methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate?
The InChIKey is CPFVKDSDYFWAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-36-28(35)29(16-6-17-29)20-10-12-21(13-11-20)34-26(22-9-5-18-31-25(22)30)33-24-15-14-23(32-27(24)34)19-7-3-2-4-8-19/h2-5,7-15,18H,6,16-17H2,1H3,(H2,30,31).
What are the key properties of methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate?
methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 58344970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).