2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate

C25H25ClN6O6 — CID 85471034

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCOC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C25H25ClN6O6/c1-25(2,3)38-23(34)27-8-10-37-24(35)30-15-12-18-21(28-13-15)32-20(31-18)16-11-14(6-7-17(16)26)29-22(33)19-5-4-9-36-19/h4-7,9,11-13H,8,10H2,1-3H3,(H,27,34)(H,29,33)(H,30,35)(H,28,31,32)
InChIKeyMBNJJOUMLRKSCU-UHFFFAOYSA-N
MW540.96 g/mol
LogP5.20
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate (PubChem CID 85471034) has the molecular formula C25H25ClN6O6 and a molecular weight of 540.96 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate
PubChem CID85471034
Molecular FormulaC25H25ClN6O6
Molecular Weight540.96 g/mol
Exact Mass540.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCOC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C25H25ClN6O6/c1-25(2,3)38-23(34)27-8-10-37-24(35)30-15-12-18-21(28-13-15)32-20(31-18)16-11-14(6-7-17(16)26)29-22(33)19-5-4-9-36-19/h4-7,9,11-13H,8,10H2,1-3H3,(H,27,34)(H,29,33)(H,30,35)(H,28,31,32)
InChIKeyMBNJJOUMLRKSCU-UHFFFAOYSA-N
XLogP5.20
TPSA160.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate (CID 85471034) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate is CC(C)(C)OC(=O)NCCOC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate?
The InChIKey is MBNJJOUMLRKSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O6/c1-25(2,3)38-23(34)27-8-10-37-24(35)30-15-12-18-21(28-13-15)32-20(31-18)16-11-14(6-7-17(16)26)29-22(33)19-5-4-9-36-19/h4-7,9,11-13H,8,10H2,1-3H3,(H,27,34)(H,29,33)(H,30,35)(H,28,31,32).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate has a molecular weight of 540.96 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate is sourced from PubChem (CID 85471034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).