tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

C34H35N7O3 — CID 58344994

IUPACtert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1
InChIInChI=1S/C34H35N7O3/c1-21(42)37-24-9-5-8-22(20-24)27-15-16-28-31(38-27)41(30(39-28)26-10-6-19-36-29(26)35)25-13-11-23(12-14-25)34(17-7-18-34)40-32(43)44-33(2,3)4/h5-6,8-16,19-20H,7,17-18H2,1-4H3,(H2,35,36)(H,37,42)(H,40,43)
InChIKeyBSBIKXVOWMAVNK-UHFFFAOYSA-N
MW589.70 g/mol
LogP6.59
Rot. Bonds6

About tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 58344994) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID58344994
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Nametert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1
InChIInChI=1S/C34H35N7O3/c1-21(42)37-24-9-5-8-22(20-24)27-15-16-28-31(38-27)41(30(39-28)26-10-6-19-36-29(26)35)25-13-11-23(12-14-25)34(17-7-18-34)40-32(43)44-33(2,3)4/h5-6,8-16,19-20H,7,17-18H2,1-4H3,(H2,35,36)(H,37,42)(H,40,43)
InChIKeyBSBIKXVOWMAVNK-UHFFFAOYSA-N
XLogP6.59
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 58344994) is tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1.
What is the InChIKey of tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is BSBIKXVOWMAVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-21(42)37-24-9-5-8-22(20-24)27-15-16-28-31(38-27)41(30(39-28)26-10-6-19-36-29(26)35)25-13-11-23(12-14-25)34(17-7-18-34)40-32(43)44-33(2,3)4/h5-6,8-16,19-20H,7,17-18H2,1-4H3,(H2,35,36)(H,37,42)(H,40,43).
What are the key properties of tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 589.70 g/mol, XLogP of 6.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 58344994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).