LCWOTLATUXPQCM-UHFFFAOYSA-N

C₂₆H₂₇ClN₆O₂ — CID 86675348

About LCWOTLATUXPQCM-UHFFFAOYSA-N

LCWOTLATUXPQCM-UHFFFAOYSA-N (PubChem CID 86675348) has the molecular formula C₂₆H₂₇ClN₆O₂ and a molecular weight of 491.00 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.

Molecular Properties

• Compound Name: LCWOTLATUXPQCM-UHFFFAOYSA-N
• PubChem CID: 86675348
• Molecular Formula: C₂₆H₂₇ClN₆O₂
• Molecular Weight: 491.00 g/mol
• Exact Mass: 490.19
• IUPAC Name: tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1
• InChI: InChI=1S/C26H27ClN6O2/c1-25(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/h4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34)
• InChIKey: LCWOTLATUXPQCM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.00
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of LCWOTLATUXPQCM-UHFFFAOYSA-N?

The IUPAC name of LCWOTLATUXPQCM-UHFFFAOYSA-N (CID 86675348) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for LCWOTLATUXPQCM-UHFFFAOYSA-N?

The canonical SMILES for LCWOTLATUXPQCM-UHFFFAOYSA-N is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CCC1.

What is the InChIKey of LCWOTLATUXPQCM-UHFFFAOYSA-N?

The InChIKey is LCWOTLATUXPQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-25(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/h4,6-12,15H,5,13-14H2,1-3H3,(H2,28,29)(H,32,34).

What are the key properties of LCWOTLATUXPQCM-UHFFFAOYSA-N?

LCWOTLATUXPQCM-UHFFFAOYSA-N has a molecular weight of 491.00 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for LCWOTLATUXPQCM-UHFFFAOYSA-N is sourced from PubChem (CID 86675348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86675348 — identifiers, structure, computed properties (public domain)

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