tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane

C54H61ClN12O4 — CID 161357425

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1.Cc1ccc2nc(-c3cccnc3N)n(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c2n1
InChIInChI=1S/C27H30N6O2.C26H27ClN6O2.CH4/c1-17-8-13-21-24(30-17)33(23(31-21)20-7-5-16-29-22(20)28)19-11-9-18(10-12-19)27(14-6-15-27)32-25(34)35-26(2,3)4;1-25(2,3)35-24(34)32-26(13-5-14-26)16-7-9-17(10-8-16)33-22(18-6-4-15-29-21(18)28)30-19-11-12-20(27)31-23(19)33;/h5,7-13,16H,6,14-15H2,1-4H3,(H2,28,29)(H,32,34);4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34);1H4
InChIKeyVOSMFRRMAWERQR-UHFFFAOYSA-N
MW977.61 g/mol
LogP11.54
Rot. Bonds8

About tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane (PubChem CID 161357425) has the molecular formula C54H61ClN12O4 and a molecular weight of 977.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane
PubChem CID161357425
Molecular FormulaC54H61ClN12O4
Molecular Weight977.61 g/mol
Exact Mass976.46
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1.Cc1ccc2nc(-c3cccnc3N)n(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c2n1
InChIInChI=1S/C27H30N6O2.C26H27ClN6O2.CH4/c1-17-8-13-21-24(30-17)33(23(31-21)20-7-5-16-29-22(20)28)19-11-9-18(10-12-19)27(14-6-15-27)32-25(34)35-26(2,3)4;1-25(2,3)35-24(34)32-26(13-5-14-26)16-7-9-17(10-8-16)33-22(18-6-4-15-29-21(18)28)30-19-11-12-20(27)31-23(19)33;/h5,7-13,16H,6,14-15H2,1-4H3,(H2,28,29)(H,32,34);4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34);1H4
InChIKeyVOSMFRRMAWERQR-UHFFFAOYSA-N
XLogP11.54
TPSA215.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.61
LogP ≤ 511.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane with MolForge

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1-[4-[3-[3-[4-(1-Aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-1-one
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3-[4-(5-Chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-(pyridin-2-ylamino)imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane?
The IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane (CID 161357425) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane?
The canonical SMILES for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane is C.CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1.Cc1ccc2nc(-c3cccnc3N)n(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c2n1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane?
The InChIKey is VOSMFRRMAWERQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2.C26H27ClN6O2.CH4/c1-17-8-13-21-24(30-17)33(23(31-21)20-7-5-16-29-22(20)28)19-11-9-18(10-12-19)27(14-6-15-27)32-25(34)35-26(2,3)4;1-25(2,3)35-24(34)32-26(13-5-14-26)16-7-9-17(10-8-16)33-22(18-6-4-15-29-21(18)28)30-19-11-12-20(27)31-23(19)33;/h5,7-13,16H,6,14-15H2,1-4H3,(H2,28,29)(H,32,34);4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34);1H4.
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane has a molecular weight of 977.61 g/mol, XLogP of 11.54, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;methane is sourced from PubChem (CID 161357425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).